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

C14H14O4 — CID 71346014

IUPAC3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
SMILESCOc1cc(OC)c(C#CCO)cc1C#CCO
InChIInChI=1S/C14H14O4/c1-17-13-10-14(18-2)12(6-4-8-16)9-11(13)5-3-7-15/h9-10,15-16H,7-8H2,1-2H3
InChIKeyRVBXEAQFNCDVJU-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.39
Rot. Bonds2

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

3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol (PubChem CID 71346014) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
PubChem CID71346014
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
SMILESCOc1cc(OC)c(C#CCO)cc1C#CCO
InChIInChI=1S/C14H14O4/c1-17-13-10-14(18-2)12(6-4-8-16)9-11(13)5-3-7-15/h9-10,15-16H,7-8H2,1-2H3
InChIKeyRVBXEAQFNCDVJU-UHFFFAOYSA-N
XLogP0.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.39
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

4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
CID 68677156
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol (CID 71346014) is 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol is COc1cc(OC)c(C#CCO)cc1C#CCO.
What is the InChIKey of 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol?
The InChIKey is RVBXEAQFNCDVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13-10-14(18-2)12(6-4-8-16)9-11(13)5-3-7-15/h9-10,15-16H,7-8H2,1-2H3.
What are the key properties of 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol?
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol has a molecular weight of 246.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 71346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).