1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate

C14H22O4 — CID 91697852

IUPAC1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate
SMILESCC/C=C\CCOC(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-3-5-7-8-12-18-14(16)10-9-13(15)17-11-6-4-2/h5,7,9-10H,3-4,6,8,11-12H2,1-2H3/b7-5-,10-9+
InChIKeyZXNHJMOLFCNSCY-ROBNAOGRSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds9

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

1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate (PubChem CID 91697852) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate
PubChem CID91697852
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate
SMILESCC/C=C\CCOC(=O)/C=C/C(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-3-5-7-8-12-18-14(16)10-9-13(15)17-11-6-4-2/h5,7,9-10H,3-4,6,8,11-12H2,1-2H3/b7-5-,10-9+
InChIKeyZXNHJMOLFCNSCY-ROBNAOGRSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
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'}

Analyze 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate 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-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate (CID 91697852) is 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate is CC/C=C\CCOC(=O)/C=C/C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate?
The InChIKey is ZXNHJMOLFCNSCY-ROBNAOGRSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-7-8-12-18-14(16)10-9-13(15)17-11-6-4-2/h5,7,9-10H,3-4,6,8,11-12H2,1-2H3/b7-5-,10-9+.
What are the key properties of 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate?
1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(Z)-hex-3-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 91697852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).