1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol

C13H16O3 — CID 62234963

IUPAC1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
SMILESC#CCC(O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-5-11(14)8-10-6-7-12(15-2)13(9-10)16-3/h1,6-7,9,11,14H,5,8H2,2-3H3
InChIKeyTWNZVEFOTUGDGJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.63
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol

1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol (PubChem CID 62234963) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
PubChem CID62234963
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
SMILESC#CCC(O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-5-11(14)8-10-6-7-12(15-2)13(9-10)16-3/h1,6-7,9,11,14H,5,8H2,2-3H3
InChIKeyTWNZVEFOTUGDGJ-UHFFFAOYSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
1-(3,4-dimethoxyphenyl)-4,5,5-trimethylhexan-2-ol
CID 63834551
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
CID 115660255
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol (CID 62234963) is 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol is C#CCC(O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol?
The InChIKey is TWNZVEFOTUGDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-11(14)8-10-6-7-12(15-2)13(9-10)16-3/h1,6-7,9,11,14H,5,8H2,2-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol?
1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol has a molecular weight of 220.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol is sourced from PubChem (CID 62234963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).