1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol

C16H21ClO — CID 146002976

IUPAC1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol
SMILESCCC(C)CC(C)(O)C#Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H21ClO/c1-5-12(2)11-16(4,18)9-8-14-6-7-15(17)13(3)10-14/h6-7,10,12,18H,5,11H2,1-4H3
InChIKeyVCRVBZRNSVSZPL-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.19
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol

1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol (PubChem CID 146002976) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol
PubChem CID146002976
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol
SMILESCCC(C)CC(C)(O)C#Cc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H21ClO/c1-5-12(2)11-16(4,18)9-8-14-6-7-15(17)13(3)10-14/h6-7,10,12,18H,5,11H2,1-4H3
InChIKeyVCRVBZRNSVSZPL-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
1-chloro-2-methyl-4-(3-methylpentyl)benzene
CID 91237561
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
1-(3-bromophenyl)-3-methylpent-1-yn-3-ol
CID 70587271
1-chloro-4-(2-fluoropropan-2-yl)-2-methylbenzene
CID 166786212
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene
CID 83937410
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol (CID 146002976) is 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol is CCC(C)CC(C)(O)C#Cc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol?
The InChIKey is VCRVBZRNSVSZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-5-12(2)11-16(4,18)9-8-14-6-7-15(17)13(3)10-14/h6-7,10,12,18H,5,11H2,1-4H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol?
1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol has a molecular weight of 264.80 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol is sourced from PubChem (CID 146002976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).