1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol

C14H18O3 — CID 113374232

IUPAC1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cccc(OC)c1OC
InChIInChI=1S/C14H18O3/c1-4-5-6-9-12(15)11-8-7-10-13(16-2)14(11)17-3/h1,7-8,10,12,15H,5-6,9H2,2-3H3
InChIKeyLUADBBCLKKECHB-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.54
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol

1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol (PubChem CID 113374232) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol
PubChem CID113374232
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol
SMILESC#CCCCC(O)c1cccc(OC)c1OC
InChIInChI=1S/C14H18O3/c1-4-5-6-9-12(15)11-8-7-10-13(16-2)14(11)17-3/h1,7-8,10,12,15H,5-6,9H2,2-3H3
InChIKeyLUADBBCLKKECHB-UHFFFAOYSA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethoxyphenyl)hex-5-yn-1-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

(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
1-(2,3-dimethoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515400
1-(2,3-dimethoxyphenyl)prop-2-yn-1-ol
CID 14037720
1-(2-methoxy-3-pyridinyl)hex-5-yn-1-ol
CID 105124708
1-(2-methoxyphenyl)hex-5-ynylhydrazine
CID 105191170
1-(2,3-dimethoxyphenyl)-2-ethoxyethanol
CID 79567811
1-(2,3-dimethoxyphenyl)-3-thiophen-2-ylpropan-1-ol
CID 65150953
1-(2,3-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65151048
1-(2,3-dimethoxyphenyl)-2-propoxyethanol
CID 79567810
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1R)-4-chloro-1-(2-methoxyphenyl)butan-1-ol
CID 94256955
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol?
The IUPAC name of 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol (CID 113374232) is 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol is C#CCCCC(O)c1cccc(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol?
The InChIKey is LUADBBCLKKECHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-5-6-9-12(15)11-8-7-10-13(16-2)14(11)17-3/h1,7-8,10,12,15H,5-6,9H2,2-3H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol?
1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol has a molecular weight of 234.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)hex-5-yn-1-ol is sourced from PubChem (CID 113374232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).