1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate

C20H34O5 — CID 134958207

IUPAC1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate
SMILESCCCCCCCCCC(O)(C/C=C/C=C/C(=O)OCC)C(=O)OC
InChIInChI=1S/C20H34O5/c1-4-6-7-8-9-10-13-16-20(23,19(22)24-3)17-14-11-12-15-18(21)25-5-2/h11-12,14-15,23H,4-10,13,16-17H2,1-3H3/b14-11+,15-12+
InChIKeyCVVBZWUWINTNGV-LCPPQYOVSA-N
MW354.49 g/mol
LogP4.10
Rot. Bonds14

About 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate

1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate (PubChem CID 134958207) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate
PubChem CID134958207
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate
SMILESCCCCCCCCCC(O)(C/C=C/C=C/C(=O)OCC)C(=O)OC
InChIInChI=1S/C20H34O5/c1-4-6-7-8-9-10-13-16-20(23,19(22)24-3)17-14-11-12-15-18(21)25-5-2/h11-12,14-15,23H,4-10,13,16-17H2,1-3H3/b14-11+,15-12+
InChIKeyCVVBZWUWINTNGV-LCPPQYOVSA-N
XLogP4.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate 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 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate (CID 134958207) is 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate is CCCCCCCCCC(O)(C/C=C/C=C/C(=O)OCC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate?
The InChIKey is CVVBZWUWINTNGV-LCPPQYOVSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-6-7-8-9-10-13-16-20(23,19(22)24-3)17-14-11-12-15-18(21)25-5-2/h11-12,14-15,23H,4-10,13,16-17H2,1-3H3/b14-11+,15-12+.
What are the key properties of 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate?
1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate has a molecular weight of 354.49 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate is sourced from PubChem (CID 134958207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).