2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione

C33H50O2 — CID 57270631

IUPAC2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(=CC1=CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(34)31(28-29-23-18-16-19-24-29)33(35)30-25-20-17-21-26-30/h17,20-21,23,25-26,28H,2-16,18-19,22,24,27H2,1H3
InChIKeyVNMBMIPVOYIQNA-UHFFFAOYSA-N
MW478.76 g/mol
LogP10.13
Rot. Bonds20

About 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione

2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione (PubChem CID 57270631) has the molecular formula C33H50O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione
PubChem CID57270631
Molecular FormulaC33H50O2
Molecular Weight478.76 g/mol
Exact Mass478.38
IUPAC Name2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(=CC1=CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(34)31(28-29-23-18-16-19-24-29)33(35)30-25-20-17-21-26-30/h17,20-21,23,25-26,28H,2-16,18-19,22,24,27H2,1H3
InChIKeyVNMBMIPVOYIQNA-UHFFFAOYSA-N
XLogP10.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione
CID 22752931
1-phenylheptadecan-1-one
CID 577626
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
1-[(Z)-2-butyltellanyl-2-iodoethenyl]cyclohexene
CID 101009805
CID 132915644
CID 132915644
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
6-[2-(cyclohepten-1-yl)-1-phenylethenyl]-4-hydroxyoxan-2-one
CID 70358918
2-(2-oxotetradecanoyl)benzoic acid
CID 139595618
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937250

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione?
The IUPAC name of 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione (CID 57270631) is 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione.
What is the SMILES notation for 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione?
The canonical SMILES for 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione is CCCCCCCCCCCCCCCCCC(=O)C(=CC1=CCCCC1)C(=O)c1ccccc1.
What is the InChIKey of 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione?
The InChIKey is VNMBMIPVOYIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(34)31(28-29-23-18-16-19-24-29)33(35)30-25-20-17-21-26-30/h17,20-21,23,25-26,28H,2-16,18-19,22,24,27H2,1H3.
What are the key properties of 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione?
2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione has a molecular weight of 478.76 g/mol, XLogP of 10.13, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione is sourced from PubChem (CID 57270631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).