(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one

C15H22O2 — CID 10354018

IUPAC(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
SMILESC=C(CC(=O)CC(C)C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3/t14-/m0/s1
InChIKeyWNGWJVAIJTYKCV-AWEZNQCLSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds5

About (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one

(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one (PubChem CID 10354018) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
PubChem CID10354018
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
SMILESC=C(CC(=O)CC(C)C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3/t14-/m0/s1
InChIKeyWNGWJVAIJTYKCV-AWEZNQCLSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one (CID 10354018) is (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one is C=C(CC(=O)CC(C)C)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one?
The InChIKey is WNGWJVAIJTYKCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one?
(6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 10354018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).