3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid

C14H16O4 — CID 68685212

IUPAC3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
SMILESC=CCOc1c(CC=C)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H16O4/c1-4-6-10-8-11(14(15)16)9-12(17-3)13(10)18-7-5-2/h4-5,8-9H,1-2,6-7H2,3H3,(H,15,16)
InChIKeyFRRMZWYWQVCYCV-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.69
Rot. Bonds7

About 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid

3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid (PubChem CID 68685212) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
PubChem CID68685212
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
SMILESC=CCOc1c(CC=C)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H16O4/c1-4-6-10-8-11(14(15)16)9-12(17-3)13(10)18-7-5-2/h4-5,8-9H,1-2,6-7H2,3H3,(H,15,16)
InChIKeyFRRMZWYWQVCYCV-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoyl)azetidine-2-carboxylate
CID 68684071
4,6,8-tris(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984859
(NZ)-N-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydroxylamine
CID 126079797
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
1-[4-methoxy-3,5-bis(prop-2-enyl)phenyl]ethanone
CID 54517444
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
3,4-dimethoxy-N-(3-methylbutan-2-yl)-5-prop-2-enylbenzamide
CID 43035063
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid?
The IUPAC name of 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid (CID 68685212) is 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid?
The canonical SMILES for 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid is C=CCOc1c(CC=C)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid?
The InChIKey is FRRMZWYWQVCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-6-10-8-11(14(15)16)9-12(17-3)13(10)18-7-5-2/h4-5,8-9H,1-2,6-7H2,3H3,(H,15,16).
What are the key properties of 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid?
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid is sourced from PubChem (CID 68685212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).