4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid

C18H16O4 — CID 146474530

IUPAC4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESC=c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CC)c1=C
InChIInChI=1S/C18H16O4/c1-4-12-9-13(17(19)20)5-6-16(12)14-7-8-15(18(21)22)11(3)10(14)2/h5-9H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyKIDOWRVNMVBWHK-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.13
Rot. Bonds4

About 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid

4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 146474530) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
PubChem CID146474530
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESC=c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CC)c1=C
InChIInChI=1S/C18H16O4/c1-4-12-9-13(17(19)20)5-6-16(12)14-7-8-15(18(21)22)11(3)10(14)2/h5-9H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKeyKIDOWRVNMVBWHK-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91874390
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CID 175420904
2-ethyl-4-methylbenzoic acid
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CID 90704685
2-heptadecylterephthalic acid
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4-chloro-3-ethylbenzoic acid
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3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
2-[(4-carboxyphenyl)methyl]terephthalic acid
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4-(cyclohexen-1-yl)-3-ethylbenzoic acid
CID 59316804
2-ethyl-4-hydroxybenzoic acid;4-hydroxy-2-methylbenzoic acid
CID 70039080

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid (CID 146474530) is 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid is C=c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2CC)c1=C.
What is the InChIKey of 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is KIDOWRVNMVBWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-4-12-9-13(17(19)20)5-6-16(12)14-7-8-15(18(21)22)11(3)10(14)2/h5-9H,2-4H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid?
4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 146474530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).