(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one

C27H34O2 — CID 141036182

IUPAC(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1ccccc1OCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H34O2/c1-2-3-5-13-26(28)20-19-25-12-8-9-14-27(25)29-21-22-15-17-24(18-16-22)23-10-6-4-7-11-23/h8-9,12,14-20,23H,2-7,10-11,13,21H2,1H3/b20-19+
InChIKeyLVIGJIAXURWKCU-FMQUCBEESA-N
MW390.57 g/mol
LogP7.48
Rot. Bonds10

About (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one

(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one (PubChem CID 141036182) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one
PubChem CID141036182
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1ccccc1OCc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H34O2/c1-2-3-5-13-26(28)20-19-25-12-8-9-14-27(25)29-21-22-15-17-24(18-16-22)23-10-6-4-7-11-23/h8-9,12,14-20,23H,2-7,10-11,13,21H2,1H3/b20-19+
InChIKeyLVIGJIAXURWKCU-FMQUCBEESA-N
XLogP7.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one?
The IUPAC name of (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one (CID 141036182) is (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one.
What is the SMILES notation for (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one?
The canonical SMILES for (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one is CCCCCC(=O)/C=C/c1ccccc1OCc1ccc(C2CCCCC2)cc1.
What is the InChIKey of (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one?
The InChIKey is LVIGJIAXURWKCU-FMQUCBEESA-N. The full InChI is InChI=1S/C27H34O2/c1-2-3-5-13-26(28)20-19-25-12-8-9-14-27(25)29-21-22-15-17-24(18-16-22)23-10-6-4-7-11-23/h8-9,12,14-20,23H,2-7,10-11,13,21H2,1H3/b20-19+.
What are the key properties of (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one?
(E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one has a molecular weight of 390.57 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(4-cyclohexylphenyl)methoxy]phenyl]oct-1-en-3-one is sourced from PubChem (CID 141036182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).