(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate

C21H38O3 — CID 123682100

IUPAC(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(CC)C(=O)OC1OC(C)CC12CCCCC2
InChIInChI=1S/C21H38O3/c1-7-19(4,5)15-20(6,8-2)17(22)24-18-21(14-16(3)23-18)12-10-9-11-13-21/h16,18H,7-15H2,1-6H3
InChIKeyNYUYMECEOKPGDF-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.86
Rot. Bonds6

About (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate (PubChem CID 123682100) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate
PubChem CID123682100
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(CC)C(=O)OC1OC(C)CC12CCCCC2
InChIInChI=1S/C21H38O3/c1-7-19(4,5)15-20(6,8-2)17(22)24-18-21(14-16(3)23-18)12-10-9-11-13-21/h16,18H,7-15H2,1-6H3
InChIKeyNYUYMECEOKPGDF-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodobutanoate
CID 129168497
acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
CID 160715093
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 154559870
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
1,3-dimethyl-2-oxaspiro[4.5]decane
CID 58143079
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
CID 90834463

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate?
The IUPAC name of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate (CID 123682100) is (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate.
What is the SMILES notation for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate?
The canonical SMILES for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate is CCC(C)(C)CC(C)(CC)C(=O)OC1OC(C)CC12CCCCC2.
What is the InChIKey of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate?
The InChIKey is NYUYMECEOKPGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-7-19(4,5)15-20(6,8-2)17(22)24-18-21(14-16(3)23-18)12-10-9-11-13-21/h16,18H,7-15H2,1-6H3.
What are the key properties of (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate?
(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate has a molecular weight of 338.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxaspiro[4.5]decan-1-yl) 2-ethyl-2,4,4-trimethylhexanoate is sourced from PubChem (CID 123682100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).