(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one

C18H30O2 — CID 146586626

IUPAC(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one
SMILESCC#CC(C)C(=O)CC[C@H](C)C[C@@H]1CCC[C@H](OC)C1
InChIInChI=1S/C18H30O2/c1-5-7-15(3)18(19)11-10-14(2)12-16-8-6-9-17(13-16)20-4/h14-17H,6,8-13H2,1-4H3/t14-,15?,16-,17-/m0/s1
InChIKeyBOVZFDBLPMVARL-VCAIXKDPSA-N
MW278.44 g/mol
LogP4.23
Rot. Bonds7

About (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one

(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one (PubChem CID 146586626) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one.

Molecular Properties

Compound Name(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one
PubChem CID146586626
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one
SMILESCC#CC(C)C(=O)CC[C@H](C)C[C@@H]1CCC[C@H](OC)C1
InChIInChI=1S/C18H30O2/c1-5-7-15(3)18(19)11-10-14(2)12-16-8-6-9-17(13-16)20-4/h14-17H,6,8-13H2,1-4H3/t14-,15?,16-,17-/m0/s1
InChIKeyBOVZFDBLPMVARL-VCAIXKDPSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one?
The IUPAC name of (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one (CID 146586626) is (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one.
What is the SMILES notation for (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one?
The canonical SMILES for (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one is CC#CC(C)C(=O)CC[C@H](C)C[C@@H]1CCC[C@H](OC)C1.
What is the InChIKey of (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one?
The InChIKey is BOVZFDBLPMVARL-VCAIXKDPSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-7-15(3)18(19)11-10-14(2)12-16-8-6-9-17(13-16)20-4/h14-17H,6,8-13H2,1-4H3/t14-,15?,16-,17-/m0/s1.
What are the key properties of (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one?
(8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one has a molecular weight of 278.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(1S,3S)-3-methoxycyclohexyl]-4,8-dimethylnon-2-yn-5-one is sourced from PubChem (CID 146586626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).