2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one

C32H42O3 — CID 69497980

IUPAC2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCCCCCOc1ccc(C=C2CCCC(=Cc3ccc(OCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C32H42O3/c1-3-5-7-9-22-34-30-18-14-26(15-19-30)24-28-12-11-13-29(32(28)33)25-27-16-20-31(21-17-27)35-23-10-8-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3
InChIKeyDNZWGHCGBUZJPQ-UHFFFAOYSA-N
MW474.69 g/mol
LogP8.82
Rot. Bonds14

About 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one

2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 69497980) has the molecular formula C32H42O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID69497980
Molecular FormulaC32H42O3
Molecular Weight474.69 g/mol
Exact Mass474.31
IUPAC Name2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCCCCCOc1ccc(C=C2CCCC(=Cc3ccc(OCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C32H42O3/c1-3-5-7-9-22-34-30-18-14-26(15-19-30)24-28-12-11-13-29(32(28)33)25-27-16-20-31(21-17-27)35-23-10-8-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3
InChIKeyDNZWGHCGBUZJPQ-UHFFFAOYSA-N
XLogP8.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
CID 24812852
(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092
4-icosoxybenzaldehyde
CID 23127488
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(5E)-5-[(4-decoxyphenyl)methylidene]-1,3-oxazolidine-2,4-dione
CID 70296275

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one (CID 69497980) is 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one is CCCCCCOc1ccc(C=C2CCCC(=Cc3ccc(OCCCCCC)cc3)C2=O)cc1.
What is the InChIKey of 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is DNZWGHCGBUZJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O3/c1-3-5-7-9-22-34-30-18-14-26(15-19-30)24-28-12-11-13-29(32(28)33)25-27-16-20-31(21-17-27)35-23-10-8-6-4-2/h14-21,24-25H,3-13,22-23H2,1-2H3.
What are the key properties of 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one?
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 474.69 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 69497980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).