2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid

C15H18O5 — CID 69344543

IUPAC2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)c1ccc(OC)cc1CC
InChIInChI=1S/C15H18O5/c1-4-9-8-10(20-3)6-7-12(9)11(5-2)13(14(16)17)15(18)19/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCWZPVDNIFSTDJS-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.59
Rot. Bonds6

About 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid

2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid (PubChem CID 69344543) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid
PubChem CID69344543
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)c1ccc(OC)cc1CC
InChIInChI=1S/C15H18O5/c1-4-9-8-10(20-3)6-7-12(9)11(5-2)13(14(16)17)15(18)19/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyCWZPVDNIFSTDJS-UHFFFAOYSA-N
XLogP2.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-methoxybenzoate
CID 23362607
2-[1-[2-ethyl-4-[3-[methyl-bis(trimethylsilyloxy)silyl]prop-2-enoxy]phenyl]propylidene]propanedioic acid
CID 67581700
2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid
CID 67894730
2-ethyl-4-methoxy-1-prop-1-en-2-ylbenzene
CID 70232732
2-[1-(2-ethyl-4-hydroxy-3-methoxyphenyl)propylidene]propanedioic acid
CID 67319590
(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
CID 83959086
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
2-heptyl-4-methoxybenzoic acid
CID 174870119
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid?
The IUPAC name of 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid (CID 69344543) is 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid?
The canonical SMILES for 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)c1ccc(OC)cc1CC.
What is the InChIKey of 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid?
The InChIKey is CWZPVDNIFSTDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-9-8-10(20-3)6-7-12(9)11(5-2)13(14(16)17)15(18)19/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid?
2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid has a molecular weight of 278.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-4-methoxyphenyl)propylidene]propanedioic acid is sourced from PubChem (CID 69344543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).