(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid

C13H16O2 — CID 82076937

IUPAC(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
SMILESCc1ccc(C)c(/C=C/CCC(=O)O)c1
InChIInChI=1S/C13H16O2/c1-10-7-8-11(2)12(9-10)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)/b5-3+
InChIKeyOACCXQLWRXPNAE-HWKANZROSA-N
MW204.27 g/mol
LogP3.18
Rot. Bonds4

About (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid

(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid (PubChem CID 82076937) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
PubChem CID82076937
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
SMILESCc1ccc(C)c(/C=C/CCC(=O)O)c1
InChIInChI=1S/C13H16O2/c1-10-7-8-11(2)12(9-10)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)/b5-3+
InChIKeyOACCXQLWRXPNAE-HWKANZROSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The IUPAC name of (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid (CID 82076937) is (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid is Cc1ccc(C)c(/C=C/CCC(=O)O)c1.
What is the InChIKey of (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The InChIKey is OACCXQLWRXPNAE-HWKANZROSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-7-8-11(2)12(9-10)5-3-4-6-13(14)15/h3,5,7-9H,4,6H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,5-dimethylphenyl)pent-4-enoic acid is sourced from PubChem (CID 82076937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).