[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone

C23H20O2 — CID 142104282

IUPAC[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)/C=C\C=C(C(=O)c2ccccc2)C/C=C\1
InChIInChI=1S/C23H20O2/c1-23(22(25)20-12-6-3-7-13-20)16-8-14-19(15-9-17-23)21(24)18-10-4-2-5-11-18/h2-14,16-17H,15H2,1H3/b16-8-,17-9-,19-14?
InChIKeySCWOXTICYRPPFX-UHAFTTJZSA-N
MW328.41 g/mol
LogP5.20
Rot. Bonds4

About [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone

[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone (PubChem CID 142104282) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
PubChem CID142104282
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)/C=C\C=C(C(=O)c2ccccc2)C/C=C\1
InChIInChI=1S/C23H20O2/c1-23(22(25)20-12-6-3-7-13-20)16-8-14-19(15-9-17-23)21(24)18-10-4-2-5-11-18/h2-14,16-17H,15H2,1H3/b16-8-,17-9-,19-14?
InChIKeySCWOXTICYRPPFX-UHAFTTJZSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
2-(cyclopenta-1,3-diene-1-carbonyl)benzoic acid
CID 517151
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
CID 22602192
cyclohexa-1,3,4-trien-1-yl(phenyl)methanone
CID 101272198
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 18380076
(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174700764
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053

Frequently Asked Questions

What is the IUPAC name of [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone?
The IUPAC name of [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone (CID 142104282) is [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone.
What is the SMILES notation for [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone?
The canonical SMILES for [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone is CC1(C(=O)c2ccccc2)/C=C\C=C(C(=O)c2ccccc2)C/C=C\1.
What is the InChIKey of [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone?
The InChIKey is SCWOXTICYRPPFX-UHAFTTJZSA-N. The full InChI is InChI=1S/C23H20O2/c1-23(22(25)20-12-6-3-7-13-20)16-8-14-19(15-9-17-23)21(24)18-10-4-2-5-11-18/h2-14,16-17H,15H2,1H3/b16-8-,17-9-,19-14?.
What are the key properties of [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone?
[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone has a molecular weight of 328.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone is sourced from PubChem (CID 142104282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).