4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one

C15H18O — CID 83261855

IUPAC4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one
SMILESCc1cccc(C)c1CC1=CCC(=O)CC1
InChIInChI=1S/C15H18O/c1-11-4-3-5-12(2)15(11)10-13-6-8-14(16)9-7-13/h3-6H,7-10H2,1-2H3
InChIKeyBYTJOLPEFDYRQQ-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.53
Rot. Bonds2

About 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one

4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one (PubChem CID 83261855) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one
PubChem CID83261855
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one
SMILESCc1cccc(C)c1CC1=CCC(=O)CC1
InChIInChI=1S/C15H18O/c1-11-4-3-5-12(2)15(11)10-13-6-8-14(16)9-7-13/h3-6H,7-10H2,1-2H3
InChIKeyBYTJOLPEFDYRQQ-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one
CID 83262279
4-(3,3,3-trifluoropropyl)cyclohex-3-en-1-one
CID 83262386
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
4-naphthalen-1-ylcyclohex-3-en-1-one
CID 79020378
2-[(4-fluorophenyl)methyl]-1,3-dimethylbenzene
CID 158519534
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
CID 73330308
3-(2,6-dimethylphenyl)propanal
CID 73014071
1-(2,6-dimethylphenyl)-N-methylmethanamine;molecular hydrogen
CID 171631907
3-(2,6-dimethylphenyl)cyclohexan-1-one
CID 24723962
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
(2,6-dimethylphenyl)methylphosphane;hydrobromide
CID 173123679

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one (CID 83261855) is 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one is Cc1cccc(C)c1CC1=CCC(=O)CC1.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one?
The InChIKey is BYTJOLPEFDYRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-11-4-3-5-12(2)15(11)10-13-6-8-14(16)9-7-13/h3-6H,7-10H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one?
4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83261855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).