1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate

C12H20O4 — CID 91697922

IUPAC1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyWKZZFRSJSZINKQ-AATRIKPKSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate

1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91697922) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91697922
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyWKZZFRSJSZINKQ-AATRIKPKSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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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Related Compounds

1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
bis(hex-3-enyl) propanedioate
CID 54313444
nona-3,6-dienyl butanoate
CID 175586179
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
hex-3-enyl 8-bromooctanoate
CID 175496519
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate (CID 91697922) is 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is WKZZFRSJSZINKQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate?
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).