3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid

C12H12O5 — CID 89081793

IUPAC3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(CO)cc(C(=O)O)cc1OC
InChIInChI=1S/C12H12O5/c1-3-4-17-11-9(7-13)5-8(12(14)15)6-10(11)16-2/h1,5-6,13H,4,7H2,2H3,(H,14,15)
InChIKeyKUPSCTLCJUEUPB-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.90
Rot. Bonds5

About 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid

3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid (PubChem CID 89081793) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
PubChem CID89081793
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(CO)cc(C(=O)O)cc1OC
InChIInChI=1S/C12H12O5/c1-3-4-17-11-9(7-13)5-8(12(14)15)6-10(11)16-2/h1,5-6,13H,4,7H2,2H3,(H,14,15)
InChIKeyKUPSCTLCJUEUPB-UHFFFAOYSA-N
XLogP0.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.90
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

(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3-(hydroxymethyl)-5-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoic acid
CID 134194786
(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methanol
CID 126116692
3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
CID 165057853
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid?
The IUPAC name of 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid (CID 89081793) is 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid?
The canonical SMILES for 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid is C#CCOc1c(CO)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid?
The InChIKey is KUPSCTLCJUEUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-4-17-11-9(7-13)5-8(12(14)15)6-10(11)16-2/h1,5-6,13H,4,7H2,2H3,(H,14,15).
What are the key properties of 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid?
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 89081793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).