(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid

C16H26O4 — CID 139691179

IUPAC(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(COC1CCCO1)C(/C=C/CC)C(=O)O
InChIInChI=1S/C16H26O4/c1-3-5-8-13(12-20-15-10-7-11-19-15)14(16(17)18)9-6-4-2/h5-6,8-9,13-15H,3-4,7,10-12H2,1-2H3,(H,17,18)/b8-5+,9-6+
InChIKeyCGQJCSQNSFSTDA-XVYDYJIPSA-N
MW282.38 g/mol
LogP3.39
Rot. Bonds9

About (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid

(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid (PubChem CID 139691179) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid
PubChem CID139691179
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(COC1CCCO1)C(/C=C/CC)C(=O)O
InChIInChI=1S/C16H26O4/c1-3-5-8-13(12-20-15-10-7-11-19-15)14(16(17)18)9-6-4-2/h5-6,8-9,13-15H,3-4,7,10-12H2,1-2H3,(H,17,18)/b8-5+,9-6+
InChIKeyCGQJCSQNSFSTDA-XVYDYJIPSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid (CID 139691179) is (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid is CC/C=C/C(COC1CCCO1)C(/C=C/CC)C(=O)O.
What is the InChIKey of (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid?
The InChIKey is CGQJCSQNSFSTDA-XVYDYJIPSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-8-13(12-20-15-10-7-11-19-15)14(16(17)18)9-6-4-2/h5-6,8-9,13-15H,3-4,7,10-12H2,1-2H3,(H,17,18)/b8-5+,9-6+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid is sourced from PubChem (CID 139691179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).