(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one

C18H34O3 — CID 118199330

IUPAC(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
SMILESCCCO[C@H]1CCC[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCC(C)C
InChIInChI=1S/C18H34O3/c1-6-12-20-17-9-7-8-14(4)18(19)21-15(5)16(17)11-10-13(2)3/h13-17H,6-12H2,1-5H3/t14-,15-,16-,17-/m0/s1
InChIKeyLLVZAQNMOZJSAQ-QAETUUGQSA-N
MW298.47 g/mol
LogP4.59
Rot. Bonds6

About (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one

(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one (PubChem CID 118199330) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
PubChem CID118199330
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
SMILESCCCO[C@H]1CCC[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCC(C)C
InChIInChI=1S/C18H34O3/c1-6-12-20-17-9-7-8-14(4)18(19)21-15(5)16(17)11-10-13(2)3/h13-17H,6-12H2,1-5H3/t14-,15-,16-,17-/m0/s1
InChIKeyLLVZAQNMOZJSAQ-QAETUUGQSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one (CID 118199330) is (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one is CCCO[C@H]1CCC[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCC(C)C.
What is the InChIKey of (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one?
The InChIKey is LLVZAQNMOZJSAQ-QAETUUGQSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-12-20-17-9-7-8-14(4)18(19)21-15(5)16(17)11-10-13(2)3/h13-17H,6-12H2,1-5H3/t14-,15-,16-,17-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one?
(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one has a molecular weight of 298.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one is sourced from PubChem (CID 118199330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).