4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid

C20H22O5 — CID 87698185

IUPAC4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid
SMILESCC1(C(=O)O)C=CC(CC(C=O)CCc2ccc(C(=O)O)cc2)=CC1
InChIInChI=1S/C20H22O5/c1-20(19(24)25)10-8-15(9-11-20)12-16(13-21)3-2-14-4-6-17(7-5-14)18(22)23/h4-10,13,16H,2-3,11-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyMNLBWUZCWRUOQL-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.50
Rot. Bonds8

About 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid

4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid (PubChem CID 87698185) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid
PubChem CID87698185
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid
SMILESCC1(C(=O)O)C=CC(CC(C=O)CCc2ccc(C(=O)O)cc2)=CC1
InChIInChI=1S/C20H22O5/c1-20(19(24)25)10-8-15(9-11-20)12-16(13-21)3-2-14-4-6-17(7-5-14)18(22)23/h4-10,13,16H,2-3,11-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyMNLBWUZCWRUOQL-UHFFFAOYSA-N
XLogP3.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
(2S)-2-benzyl-4-phenylbutanal
CID 58416977
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(3-methoxybutyl)benzoic acid
CID 117111500
ethane;4-propylbenzoic acid
CID 91047964
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185565

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid (CID 87698185) is 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid is CC1(C(=O)O)C=CC(CC(C=O)CCc2ccc(C(=O)O)cc2)=CC1.
What is the InChIKey of 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid?
The InChIKey is MNLBWUZCWRUOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-20(19(24)25)10-8-15(9-11-20)12-16(13-21)3-2-14-4-6-17(7-5-14)18(22)23/h4-10,13,16H,2-3,11-12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid?
4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 87698185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).