1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol

C14H18O — CID 146003314

IUPAC1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol
SMILESCc1cc(C)cc(C#CC(O)C(C)C)c1
InChIInChI=1S/C14H18O/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14-15H,1-4H3
InChIKeyNVUMVSQJBBIHRL-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.67
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol

1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol (PubChem CID 146003314) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol
PubChem CID146003314
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol
SMILESCc1cc(C)cc(C#CC(O)C(C)C)c1
InChIInChI=1S/C14H18O/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14-15H,1-4H3
InChIKeyNVUMVSQJBBIHRL-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
CID 130055905
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
CID 126974044
(2S)-4-(3,5-dimethoxyphenyl)but-3-yn-2-ol
CID 129373248
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
(2R)-1-(3,5-dimethylphenyl)propan-2-ol
CID 93461855
ethane;1,3,5-trimethylbenzene
CID 91530079

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol (CID 146003314) is 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol is Cc1cc(C)cc(C#CC(O)C(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol?
The InChIKey is NVUMVSQJBBIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14-15H,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol?
1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol has a molecular weight of 202.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol is sourced from PubChem (CID 146003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).