(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one

C21H32O — CID 173379331

IUPAC(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
SMILESCCCC/C=C(/C)CCCCC(C)CC(=O)c1ccccc1
InChIInChI=1S/C21H32O/c1-4-5-7-12-18(2)13-10-11-14-19(3)17-21(22)20-15-8-6-9-16-20/h6,8-9,12,15-16,19H,4-5,7,10-11,13-14,17H2,1-3H3/b18-12-
InChIKeySUCBNHURYOUKMO-PDGQHHTCSA-N
MW300.49 g/mol
LogP6.59
Rot. Bonds11

About (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one

(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one (PubChem CID 173379331) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one.

Molecular Properties

Compound Name(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
PubChem CID173379331
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one
SMILESCCCC/C=C(/C)CCCCC(C)CC(=O)c1ccccc1
InChIInChI=1S/C21H32O/c1-4-5-7-12-18(2)13-10-11-14-19(3)17-21(22)20-15-8-6-9-16-20/h6,8-9,12,15-16,19H,4-5,7,10-11,13-14,17H2,1-3H3/b18-12-
InChIKeySUCBNHURYOUKMO-PDGQHHTCSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11127809
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CID 12963608
3-chloro-1-phenylnonan-1-one
CID 22934266
3-chloro-1-phenylheptan-1-one
CID 11775823
6-methyl-1-phenylheptan-1-one
CID 64505975
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
1-phenylheptadecan-1-one
CID 577626
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
CID 131839736
(E)-3,5-dimethyldec-5-enoic acid
CID 87825875
18-methyl-1-phenylnonadecan-1-one
CID 141198244
(E)-6,12-dimethylpentadec-5-en-2-one;ethene
CID 19847210

Frequently Asked Questions

What is the IUPAC name of (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one?
The IUPAC name of (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one (CID 173379331) is (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one.
What is the SMILES notation for (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one?
The canonical SMILES for (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one is CCCC/C=C(/C)CCCCC(C)CC(=O)c1ccccc1.
What is the InChIKey of (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one?
The InChIKey is SUCBNHURYOUKMO-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H32O/c1-4-5-7-12-18(2)13-10-11-14-19(3)17-21(22)20-15-8-6-9-16-20/h6,8-9,12,15-16,19H,4-5,7,10-11,13-14,17H2,1-3H3/b18-12-.
What are the key properties of (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one?
(Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one has a molecular weight of 300.49 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,8-dimethyl-1-phenyltridec-8-en-1-one is sourced from PubChem (CID 173379331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).