4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid

C13H14O5 — CID 169480785

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C=Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H14O5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyDBIPSMSMWBGVPP-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.97
Rot. Bonds5

About 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid

4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid (PubChem CID 169480785) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
PubChem CID169480785
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
SMILESCCOC(=O)C=Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H14O5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyDBIPSMSMWBGVPP-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
4-(3-hydroxyprop-1-enyl)-2-methoxybenzoic acid
CID 169453817
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxybenzoic acid
CID 101130006
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid
CID 78155088
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid (CID 169480785) is 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid is CCOC(=O)C=Cc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
The InChIKey is DBIPSMSMWBGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-18-12(14)7-5-9-4-6-10(13(15)16)11(8-9)17-2/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid?
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid is sourced from PubChem (CID 169480785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).