4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid

C19H18O4 — CID 110447067

IUPAC4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
SMILESC/C(=C\C(=O)O)CCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H18O4/c1-13(12-18(20)21)2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(22)23/h4-12H,2-3H2,1H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyLZRHUARZLXNBJB-OUKQBFOZSA-N
MW310.35 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid

4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid (PubChem CID 110447067) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
PubChem CID110447067
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
SMILESC/C(=C\C(=O)O)CCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H18O4/c1-13(12-18(20)21)2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(22)23/h4-12H,2-3H2,1H3,(H,20,21)(H,22,23)/b13-12+
InChIKeyLZRHUARZLXNBJB-OUKQBFOZSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
methyl (E)-5-[4-(4-fluorophenyl)phenyl]-3-methylpent-2-enoate
CID 82543606
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]benzoic acid
CID 82071251
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
ethane;4-propylbenzoic acid
CID 91047964
4-[2-[(4-phenylphenyl)methylideneamino]ethyl]benzoic acid
CID 54335260
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid (CID 110447067) is 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid is C/C(=C\C(=O)O)CCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid?
The InChIKey is LZRHUARZLXNBJB-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18O4/c1-13(12-18(20)21)2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(22)23/h4-12H,2-3H2,1H3,(H,20,21)(H,22,23)/b13-12+.
What are the key properties of 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid?
4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid is sourced from PubChem (CID 110447067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).