1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one

C19H34O2 — CID 143250461

IUPAC1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one
SMILESCC(C)CCCCCCCC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C19H34O2/c1-14(2)10-8-6-5-7-9-11-17(20)16-12-18-19(4,21-18)13-15(16)3/h14-16,18H,5-13H2,1-4H3
InChIKeyHLZDVQWOAFPDOT-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.15
Rot. Bonds9

About 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one

1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one (PubChem CID 143250461) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one.

Molecular Properties

Compound Name1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one
PubChem CID143250461
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one
SMILESCC(C)CCCCCCCC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C19H34O2/c1-14(2)10-8-6-5-7-9-11-17(20)16-12-18-19(4,21-18)13-15(16)3/h14-16,18H,5-13H2,1-4H3
InChIKeyHLZDVQWOAFPDOT-UHFFFAOYSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 59364622
4-methyl-1-(2-methylcyclopropyl)pentan-1-one
CID 65421248
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
N-[3-[[4-(2,3-dimethyloxiran-2-yl)-2,3-dimethylbutanoyl]amino]-2,2-dimethylpropyl]-4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89277269
1-[2-(2-methoxyethyl)-6-methylcyclohexyl]-8-methylnonan-1-one
CID 66919886
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
8-methylnonan-2-one
CID 528744
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one?
The IUPAC name of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one (CID 143250461) is 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one.
What is the SMILES notation for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one?
The canonical SMILES for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one is CC(C)CCCCCCCC(=O)C1CC2OC2(C)CC1C.
What is the InChIKey of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one?
The InChIKey is HLZDVQWOAFPDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-14(2)10-8-6-5-7-9-11-17(20)16-12-18-19(4,21-18)13-15(16)3/h14-16,18H,5-13H2,1-4H3.
What are the key properties of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one?
1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one has a molecular weight of 294.48 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)-9-methyldecan-1-one is sourced from PubChem (CID 143250461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).