2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid

C20H34O6 — CID 134887213

IUPAC2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
SMILESC/C=C/C(OC(C)=O)C(CCCCCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C20H34O6/c1-3-11-18(26-16(2)21)17(20(22)23)12-7-5-4-6-9-14-24-19-13-8-10-15-25-19/h3,11,17-19H,4-10,12-15H2,1-2H3,(H,22,23)/b11-3+
InChIKeyWGTKXUIPIKBRRR-QDEBKDIKSA-N
MW370.49 g/mol
LogP4.08
Rot. Bonds13

About 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid

2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid (PubChem CID 134887213) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid.

Molecular Properties

Compound Name2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
PubChem CID134887213
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
SMILESC/C=C/C(OC(C)=O)C(CCCCCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C20H34O6/c1-3-11-18(26-16(2)21)17(20(22)23)12-7-5-4-6-9-14-24-19-13-8-10-15-25-19/h3,11,17-19H,4-10,12-15H2,1-2H3,(H,22,23)/b11-3+
InChIKeyWGTKXUIPIKBRRR-QDEBKDIKSA-N
XLogP4.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic 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 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid?
The IUPAC name of 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid (CID 134887213) is 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid.
What is the SMILES notation for 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid?
The canonical SMILES for 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid is C/C=C/C(OC(C)=O)C(CCCCCCCOC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid?
The InChIKey is WGTKXUIPIKBRRR-QDEBKDIKSA-N. The full InChI is InChI=1S/C20H34O6/c1-3-11-18(26-16(2)21)17(20(22)23)12-7-5-4-6-9-14-24-19-13-8-10-15-25-19/h3,11,17-19H,4-10,12-15H2,1-2H3,(H,22,23)/b11-3+.
What are the key properties of 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid?
2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid is sourced from PubChem (CID 134887213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).