4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol

C12H14O2 — CID 130712503

IUPAC4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
SMILESCc1ccc(C#CCCO)cc1CO
InChIInChI=1S/C12H14O2/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8,13-14H,3,7,9H2,1H3
InChIKeyHJRCRTCXZYVEBO-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.22
Rot. Bonds2

About 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol

4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol (PubChem CID 130712503) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
PubChem CID130712503
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
SMILESCc1ccc(C#CCCO)cc1CO
InChIInChI=1S/C12H14O2/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8,13-14H,3,7,9H2,1H3
InChIKeyHJRCRTCXZYVEBO-UHFFFAOYSA-N
XLogP1.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol
CID 62769472
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol (CID 130712503) is 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol is Cc1ccc(C#CCCO)cc1CO.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol?
The InChIKey is HJRCRTCXZYVEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8,13-14H,3,7,9H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol?
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol has a molecular weight of 190.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 130712503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).