(E)-3-methyl-5-phenylmethoxypent-2-enoic acid

C13H16O3 — CID 101149909

IUPAC(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
SMILESC/C(=C\C(=O)O)CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c1-11(9-13(14)15)7-8-16-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b11-9+
InChIKeyMJKGELMENRVFDR-PKNBQFBNSA-N
MW220.27 g/mol
LogP2.62
Rot. Bonds6

About (E)-3-methyl-5-phenylmethoxypent-2-enoic acid

(E)-3-methyl-5-phenylmethoxypent-2-enoic acid (PubChem CID 101149909) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-methyl-5-phenylmethoxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
PubChem CID101149909
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
SMILESC/C(=C\C(=O)O)CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c1-11(9-13(14)15)7-8-16-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b11-9+
InChIKeyMJKGELMENRVFDR-PKNBQFBNSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-5-phenylmethoxypent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
CID 58700020
1-phenylmethoxyhexane-3,4-dione
CID 561127
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
acetic acid;butoxymethylbenzene
CID 139463153
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
(4Z)-5-methoxy-2-methyl-7-phenylmethoxyhepta-2,4-dien-3-ol
CID 144605308

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-phenylmethoxypent-2-enoic acid?
The IUPAC name of (E)-3-methyl-5-phenylmethoxypent-2-enoic acid (CID 101149909) is (E)-3-methyl-5-phenylmethoxypent-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-5-phenylmethoxypent-2-enoic acid?
The canonical SMILES for (E)-3-methyl-5-phenylmethoxypent-2-enoic acid is C/C(=C\C(=O)O)CCOCc1ccccc1.
What is the InChIKey of (E)-3-methyl-5-phenylmethoxypent-2-enoic acid?
The InChIKey is MJKGELMENRVFDR-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16O3/c1-11(9-13(14)15)7-8-16-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b11-9+.
What are the key properties of (E)-3-methyl-5-phenylmethoxypent-2-enoic acid?
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-phenylmethoxypent-2-enoic acid is sourced from PubChem (CID 101149909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).