3-(4-butoxycyclohexyl)cyclohex-2-en-1-one

C16H26O2 — CID 23041218

IUPAC3-(4-butoxycyclohexyl)cyclohex-2-en-1-one
SMILESCCCCOC1CCC(C2=CC(=O)CCC2)CC1
InChIInChI=1S/C16H26O2/c1-2-3-11-18-16-9-7-13(8-10-16)14-5-4-6-15(17)12-14/h12-13,16H,2-11H2,1H3
InChIKeyMBUSUMPQXZMDRF-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.04
Rot. Bonds5

About 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one

3-(4-butoxycyclohexyl)cyclohex-2-en-1-one (PubChem CID 23041218) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-butoxycyclohexyl)cyclohex-2-en-1-one
PubChem CID23041218
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-(4-butoxycyclohexyl)cyclohex-2-en-1-one
SMILESCCCCOC1CCC(C2=CC(=O)CCC2)CC1
InChIInChI=1S/C16H26O2/c1-2-3-11-18-16-9-7-13(8-10-16)14-5-4-6-15(17)12-14/h12-13,16H,2-11H2,1H3
InChIKeyMBUSUMPQXZMDRF-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one (CID 23041218) is 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one is CCCCOC1CCC(C2=CC(=O)CCC2)CC1.
What is the InChIKey of 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one?
The InChIKey is MBUSUMPQXZMDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-11-18-16-9-7-13(8-10-16)14-5-4-6-15(17)12-14/h12-13,16H,2-11H2,1H3.
What are the key properties of 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one?
3-(4-butoxycyclohexyl)cyclohex-2-en-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxycyclohexyl)cyclohex-2-en-1-one is sourced from PubChem (CID 23041218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).