1-(2-methylphenyl)hept-1-yn-3-ol

C14H18O — CID 146003646

IUPAC1-(2-methylphenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccccc1C
InChIInChI=1S/C14H18O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8,14-15H,3-4,9H2,1-2H3
InChIKeyGKJSLRHTULTOKM-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.90
Rot. Bonds3

About 1-(2-methylphenyl)hept-1-yn-3-ol

1-(2-methylphenyl)hept-1-yn-3-ol (PubChem CID 146003646) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(2-methylphenyl)hept-1-yn-3-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)hept-1-yn-3-ol
PubChem CID146003646
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-(2-methylphenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccccc1C
InChIInChI=1S/C14H18O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8,14-15H,3-4,9H2,1-2H3
InChIKeyGKJSLRHTULTOKM-UHFFFAOYSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.90
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

alpha-(2-Methylpropyl)benzeneethanol
CID 62661
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1-Phenyl-2-pentanol
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1-Phenyl-2-propanol
CID 94185
2-Methylphenethyl alcohol
CID 88267
1-Phenyl-2-butanol
CID 92833
Dimethyl phenylbutanol
CID 99870
1-Phenyl-2-propanol, (-)-
CID 5324631
4-Phenylpentan-2-ol
CID 3018736
Benzenepropanol, alpha,beta,beta-trimethyl-
CID 106769
3-Phenylbutan-2-ol
CID 562145
4-Phenyl-2-butanol, (2R)-
CID 641354

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)hept-1-yn-3-ol?
The IUPAC name of 1-(2-methylphenyl)hept-1-yn-3-ol (CID 146003646) is 1-(2-methylphenyl)hept-1-yn-3-ol.
What is the SMILES notation for 1-(2-methylphenyl)hept-1-yn-3-ol?
The canonical SMILES for 1-(2-methylphenyl)hept-1-yn-3-ol is CCCCC(O)C#Cc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)hept-1-yn-3-ol?
The InChIKey is GKJSLRHTULTOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h5-8,14-15H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)hept-1-yn-3-ol?
1-(2-methylphenyl)hept-1-yn-3-ol has a molecular weight of 202.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)hept-1-yn-3-ol is sourced from PubChem (CID 146003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).