4-benzylidene-1-phenylheptadec-1-en-3-one

C30H40O — CID 54442724

IUPAC4-benzylidene-1-phenylheptadec-1-en-3-one
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27/h12-17,19-22,24-26H,2-11,18,23H2,1H3
InChIKeyWPGUJKGMQQQLOQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP9.05
Rot. Bonds16

About 4-benzylidene-1-phenylheptadec-1-en-3-one

4-benzylidene-1-phenylheptadec-1-en-3-one (PubChem CID 54442724) has the molecular formula C30H40O and a molecular weight of 416.65 g/mol. Its IUPAC name is 4-benzylidene-1-phenylheptadec-1-en-3-one.

Molecular Properties

Compound Name4-benzylidene-1-phenylheptadec-1-en-3-one
PubChem CID54442724
Molecular FormulaC30H40O
Molecular Weight416.65 g/mol
Exact Mass416.31
IUPAC Name4-benzylidene-1-phenylheptadec-1-en-3-one
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27/h12-17,19-22,24-26H,2-11,18,23H2,1H3
InChIKeyWPGUJKGMQQQLOQ-UHFFFAOYSA-N
XLogP9.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneicosanamide
CID 167436455
tert-butyl 2-benzylidenedecanoate
CID 150110674
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
ethyl 2-benzylidenedecanoate
CID 70212022
(2E)-2-benzylidenehexanoic acid
CID 5354388
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
2-(1-phenylpent-1-en-3-ylidene)octanoic acid
CID 87704389

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-1-phenylheptadec-1-en-3-one?
The IUPAC name of 4-benzylidene-1-phenylheptadec-1-en-3-one (CID 54442724) is 4-benzylidene-1-phenylheptadec-1-en-3-one.
What is the SMILES notation for 4-benzylidene-1-phenylheptadec-1-en-3-one?
The canonical SMILES for 4-benzylidene-1-phenylheptadec-1-en-3-one is CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-1-phenylheptadec-1-en-3-one?
The InChIKey is WPGUJKGMQQQLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27/h12-17,19-22,24-26H,2-11,18,23H2,1H3.
What are the key properties of 4-benzylidene-1-phenylheptadec-1-en-3-one?
4-benzylidene-1-phenylheptadec-1-en-3-one has a molecular weight of 416.65 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-1-phenylheptadec-1-en-3-one is sourced from PubChem (CID 54442724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).