4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol

C15H16O4 — CID 170457050

IUPAC4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
SMILESCOc1cc(C#CCO)c(C#CCCO)cc1OC
InChIInChI=1S/C15H16O4/c1-18-14-10-12(6-3-4-8-16)13(7-5-9-17)11-15(14)19-2/h10-11,16-17H,4,8-9H2,1-2H3
InChIKeyIGMOUPHSSWYRRP-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.78
Rot. Bonds3

About 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol

4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol (PubChem CID 170457050) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
PubChem CID170457050
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
SMILESCOc1cc(C#CCO)c(C#CCCO)cc1OC
InChIInChI=1S/C15H16O4/c1-18-14-10-12(6-3-4-8-16)13(7-5-9-17)11-15(14)19-2/h10-11,16-17H,4,8-9H2,1-2H3
InChIKeyIGMOUPHSSWYRRP-UHFFFAOYSA-N
XLogP0.78
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-(4-methoxy-3,5-dimethylphenyl)but-3-yn-1-ol
CID 83057077

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol (CID 170457050) is 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol is COc1cc(C#CCO)c(C#CCCO)cc1OC.
What is the InChIKey of 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol?
The InChIKey is IGMOUPHSSWYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-14-10-12(6-3-4-8-16)13(7-5-9-17)11-15(14)19-2/h10-11,16-17H,4,8-9H2,1-2H3.
What are the key properties of 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol?
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol has a molecular weight of 260.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol is sourced from PubChem (CID 170457050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).