4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate

C19H34O4 — CID 91694533

IUPAC4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate
SMILESCCCC/C=C/CCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h7-8,17H,4-6,9-16H2,1-3H3/b8-7+
InChIKeyNKOWYPXHYWIQCY-BQYQJAHWSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds14

About 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate

4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate (PubChem CID 91694533) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate
PubChem CID91694533
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate
SMILESCCCC/C=C/CCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h7-8,17H,4-6,9-16H2,1-3H3/b8-7+
InChIKeyNKOWYPXHYWIQCY-BQYQJAHWSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate?
The IUPAC name of 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate (CID 91694533) is 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate.
What is the SMILES notation for 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate?
The canonical SMILES for 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate is CCCC/C=C/CCCOC(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate?
The InChIKey is NKOWYPXHYWIQCY-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h7-8,17H,4-6,9-16H2,1-3H3/b8-7+.
What are the key properties of 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate?
4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylpentyl) 1-O-[(E)-non-4-enyl] butanedioate is sourced from PubChem (CID 91694533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).