3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid

C15H16O5 — CID 19074965

IUPAC3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid
SMILESC#CC(Oc1cc(C(=O)O)cc(OC)c1OC)C1CC1
InChIInChI=1S/C15H16O5/c1-4-11(9-5-6-9)20-13-8-10(15(16)17)7-12(18-2)14(13)19-3/h1,7-9,11H,5-6H2,2-3H3,(H,16,17)
InChIKeyUTHTZZHRGNZSDC-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.19
Rot. Bonds6

About 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid

3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid (PubChem CID 19074965) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid
PubChem CID19074965
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid
SMILESC#CC(Oc1cc(C(=O)O)cc(OC)c1OC)C1CC1
InChIInChI=1S/C15H16O5/c1-4-11(9-5-6-9)20-13-8-10(15(16)17)7-12(18-2)14(13)19-3/h1,7-9,11H,5-6H2,2-3H3,(H,16,17)
InChIKeyUTHTZZHRGNZSDC-UHFFFAOYSA-N
XLogP2.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
3,4-dimethoxy-5-prop-1-ynylbenzoic acid
CID 68685838
3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117417276
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 11088021
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
methyl 3-(1-cyclopropyl-1-trimethylsilylprop-2-ynoxy)-4,5-dimethoxybenzoate
CID 87871263
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid (CID 19074965) is 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid is C#CC(Oc1cc(C(=O)O)cc(OC)c1OC)C1CC1.
What is the InChIKey of 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid?
The InChIKey is UTHTZZHRGNZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-4-11(9-5-6-9)20-13-8-10(15(16)17)7-12(18-2)14(13)19-3/h1,7-9,11H,5-6H2,2-3H3,(H,16,17).
What are the key properties of 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid?
3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylprop-2-ynoxy)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 19074965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).