(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid

C13H16O2 — CID 82076954

IUPAC(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H16O2/c1-4-11(8-13(14)15)12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3,(H,14,15)/b11-8+
InChIKeyIURXDRAMEHFBDS-DHZHZOJOSA-N
MW204.27 g/mol
LogP3.18
Rot. Bonds3

About (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid

(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid (PubChem CID 82076954) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid
PubChem CID82076954
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H16O2/c1-4-11(8-13(14)15)12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3,(H,14,15)/b11-8+
InChIKeyIURXDRAMEHFBDS-DHZHZOJOSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-difluorophenyl)pent-2-enoic acid
CID 67458775
(E)-3-(2,3-diethoxyphenyl)pent-2-enoic acid
CID 83950039
3-(1,4-benzodioxin-5-yl)pent-2-enoic acid
CID 57196993
(E)-5,5,5-trifluoro-3-(2-methylphenyl)pent-2-enoic acid
CID 82534474
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
2,3-dimethylbenzoyl iodide
CID 87941796
(E)-4-(3-bromo-2-methylphenyl)hex-3-enoic acid
CID 83957383
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
2,3-dimethylbenzohydrazide
CID 16790549
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
2,3-dimethylbenzamide;ethane
CID 143389789
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid (CID 82076954) is (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid is CC/C(=C\C(=O)O)c1cccc(C)c1C.
What is the InChIKey of (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid?
The InChIKey is IURXDRAMEHFBDS-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-11(8-13(14)15)12-7-5-6-9(2)10(12)3/h5-8H,4H2,1-3H3,(H,14,15)/b11-8+.
What are the key properties of (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid?
(E)-3-(2,3-dimethylphenyl)pent-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylphenyl)pent-2-enoic acid is sourced from PubChem (CID 82076954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).