1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate

C19H32O4 — CID 91697969

IUPAC1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate
SMILESCCCCC/C=C\CCOC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h8-9,13-14,17H,4-7,10-12,15-16H2,1-3H3/b9-8-,14-13+
InChIKeyIUACXUGKLOXHDY-NRSBDZSJSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds13

About 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate

1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate (PubChem CID 91697969) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate
PubChem CID91697969
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate
SMILESCCCCC/C=C\CCOC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h8-9,13-14,17H,4-7,10-12,15-16H2,1-3H3/b9-8-,14-13+
InChIKeyIUACXUGKLOXHDY-NRSBDZSJSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
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-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate (CID 91697969) is 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate is CCCCC/C=C\CCOC(=O)/C=C/C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate?
The InChIKey is IUACXUGKLOXHDY-NRSBDZSJSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h8-9,13-14,17H,4-7,10-12,15-16H2,1-3H3/b9-8-,14-13+.
What are the key properties of 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate?
1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 4-O-[(Z)-non-3-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 91697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).