7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one

C16H26O2 — CID 67414695

IUPAC7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one
SMILESCC1=CCC(C(C)CC2CCCCC(=O)O2)CC1
InChIInChI=1S/C16H26O2/c1-12-7-9-14(10-8-12)13(2)11-15-5-3-4-6-16(17)18-15/h7,13-15H,3-6,8-11H2,1-2H3
InChIKeyBCZTVCAWIGYQAM-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.24
Rot. Bonds3

About 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one

7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one (PubChem CID 67414695) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one.

Molecular Properties

Compound Name7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one
PubChem CID67414695
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one
SMILESCC1=CCC(C(C)CC2CCCCC(=O)O2)CC1
InChIInChI=1S/C16H26O2/c1-12-7-9-14(10-8-12)13(2)11-15-5-3-4-6-16(17)18-15/h7,13-15H,3-6,8-11H2,1-2H3
InChIKeyBCZTVCAWIGYQAM-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.24
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 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one?
The IUPAC name of 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one (CID 67414695) is 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one.
What is the SMILES notation for 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one?
The canonical SMILES for 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one is CC1=CCC(C(C)CC2CCCCC(=O)O2)CC1.
What is the InChIKey of 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one?
The InChIKey is BCZTVCAWIGYQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-7-9-14(10-8-12)13(2)11-15-5-3-4-6-16(17)18-15/h7,13-15H,3-6,8-11H2,1-2H3.
What are the key properties of 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one?
7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylcyclohex-3-en-1-yl)propyl]oxepan-2-one is sourced from PubChem (CID 67414695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).