4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one

C63H100O18 — CID 160617943

IUPAC4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one
SMILESCC1(C)CCOC(=O)C1.CC1(C)CCOC1=O.CC1(C)COC(=O)C1.CC1C(=O)OCC1(C)C.CC1C(C)C2CC1C1COC(=O)C21.CC1CC2CC1C1COC(=O)C21.CC1CCOC1=O.CC1COC(=O)C1.CC1COC(=O)C1C
InChIInChI=1S/C11H16O2.C10H14O2.2C7H12O2.3C6H10O2.2C5H8O2/c1-5-6(2)8-3-7(5)9-4-13-11(12)10(8)9;1-5-2-6-3-7(5)8-4-12-10(11)9(6)8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6(2)3-5(7)8-4-6;1-6(2)3-4-8-5(6)7;1-4-3-8-6(7)5(4)2;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6/h5-10H,3-4H2,1-2H3;5-9H,2-4H2,1H3;5H,4H2,1-3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;4-5H,3H2,1-2H3;2*4H,2-3H2,1H3
InChIKeyRGIHVRDRBONWMR-UHFFFAOYSA-N
MW1145.47 g/mol
LogP9.58
Rot. Bonds

About 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one

4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one (PubChem CID 160617943) has the molecular formula C63H100O18 and a molecular weight of 1145.47 g/mol. Its IUPAC name is 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one
PubChem CID160617943
Molecular FormulaC63H100O18
Molecular Weight1145.47 g/mol
Exact Mass1144.69
IUPAC Name4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one
SMILESCC1(C)CCOC(=O)C1.CC1(C)CCOC1=O.CC1(C)COC(=O)C1.CC1C(=O)OCC1(C)C.CC1C(C)C2CC1C1COC(=O)C21.CC1CC2CC1C1COC(=O)C21.CC1CCOC1=O.CC1COC(=O)C1.CC1COC(=O)C1C
InChIInChI=1S/C11H16O2.C10H14O2.2C7H12O2.3C6H10O2.2C5H8O2/c1-5-6(2)8-3-7(5)9-4-13-11(12)10(8)9;1-5-2-6-3-7(5)8-4-12-10(11)9(6)8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6(2)3-5(7)8-4-6;1-6(2)3-4-8-5(6)7;1-4-3-8-6(7)5(4)2;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6/h5-10H,3-4H2,1-2H3;5-9H,2-4H2,1H3;5H,4H2,1-3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;4-5H,3H2,1-2H3;2*4H,2-3H2,1H3
InChIKeyRGIHVRDRBONWMR-UHFFFAOYSA-N
XLogP9.58
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.47
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one with MolForge

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Related Compounds

3,4-dimethyloxolan-2-one;4-hydroxy-3-methyloxan-2-one;3-hydroxy-3-methyloxolan-2-one;4-hydroxy-4-methyloxolan-2-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;4-methyloxolan-2-one;2,8,8-trimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3,4,4-trimethyloxolan-2-one
CID 158765135
4,4-dimethyloxan-2-one;4-methyloxolan-2-one
CID 142966420
8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-ethoxy-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-methoxy-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;6-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 158794699
butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one
CID 159552161
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
3,4-dimethyloxan-2-one
CID 13200721
(10-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168867
4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one
CID 71217325
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
3,4-dimethyloxolan-2-one
CID 15090448
3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one
CID 162203149

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one?
The IUPAC name of 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one (CID 160617943) is 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one.
What is the SMILES notation for 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one?
The canonical SMILES for 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one is CC1(C)CCOC(=O)C1.CC1(C)CCOC1=O.CC1(C)COC(=O)C1.CC1C(=O)OCC1(C)C.CC1C(C)C2CC1C1COC(=O)C21.CC1CC2CC1C1COC(=O)C21.CC1CCOC1=O.CC1COC(=O)C1.CC1COC(=O)C1C.
What is the InChIKey of 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one?
The InChIKey is RGIHVRDRBONWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C10H14O2.2C7H12O2.3C6H10O2.2C5H8O2/c1-5-6(2)8-3-7(5)9-4-13-11(12)10(8)9;1-5-2-6-3-7(5)8-4-12-10(11)9(6)8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6(2)3-5(7)8-4-6;1-6(2)3-4-8-5(6)7;1-4-3-8-6(7)5(4)2;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6/h5-10H,3-4H2,1-2H3;5-9H,2-4H2,1H3;5H,4H2,1-3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;4-5H,3H2,1-2H3;2*4H,2-3H2,1H3.
What are the key properties of 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one?
4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one has a molecular weight of 1145.47 g/mol, XLogP of 9.58, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxan-2-one;8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3,3-dimethyloxolan-2-one;3,4-dimethyloxolan-2-one;4,4-dimethyloxolan-2-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;3-methyloxolan-2-one;4-methyloxolan-2-one;3,4,4-trimethyloxolan-2-one is sourced from PubChem (CID 160617943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).