1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate

C24H44O4 — CID 91728920

IUPAC1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C24H44O4/c1-5-6-7-12-17-22(4)28-24(26)19-14-11-9-8-10-13-18-23(25)27-20-15-16-21(2)3/h12,17,21-22H,5-11,13-16,18-20H2,1-4H3/b17-12+
InChIKeyDEEIJEDMIWYIAI-SFQUDFHCSA-N
MW396.61 g/mol
LogP6.76
Rot. Bonds18

About 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate

1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate (PubChem CID 91728920) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
PubChem CID91728920
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C24H44O4/c1-5-6-7-12-17-22(4)28-24(26)19-14-11-9-8-10-13-18-23(25)27-20-15-16-21(2)3/h12,17,21-22H,5-11,13-16,18-20H2,1-4H3/b17-12+
InChIKeyDEEIJEDMIWYIAI-SFQUDFHCSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.76
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 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate (CID 91728920) is 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate is CCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The InChIKey is DEEIJEDMIWYIAI-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-6-7-12-17-22(4)28-24(26)19-14-11-9-8-10-13-18-23(25)27-20-15-16-21(2)3/h12,17,21-22H,5-11,13-16,18-20H2,1-4H3/b17-12+.
What are the key properties of 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate is sourced from PubChem (CID 91728920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).