1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate

C20H34O4 — CID 91694507

IUPAC1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCCCCC/C=C/CCCOC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h8-9,14-15,18H,4-7,10-13,16-17H2,1-3H3/b9-8+,15-14+
InChIKeyINEJRGMUNCASRS-IDRAWEHWSA-N
MW338.49 g/mol
LogP4.98
Rot. Bonds14

About 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate

1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91694507) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91694507
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCCCCC/C=C/CCCOC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h8-9,14-15,18H,4-7,10-13,16-17H2,1-3H3/b9-8+,15-14+
InChIKeyINEJRGMUNCASRS-IDRAWEHWSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.98
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91694507) is 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate is CCCCC/C=C/CCCOC(=O)/C=C/C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is INEJRGMUNCASRS-IDRAWEHWSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h8-9,14-15,18H,4-7,10-13,16-17H2,1-3H3/b9-8+,15-14+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate?
1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 338.49 g/mol, XLogP of 4.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 4-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91694507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).