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

C20H36O4 — CID 91697886

IUPAC1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-9-10-11-12-14-18-24-20(22)16-15-19(21)23-17-13-8-6-4-2/h6,8H,3-5,7,9-18H2,1-2H3/b8-6+
InChIKeyFDSGLIUVGPXWPI-SOFGYWHQSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds16

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

1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91697886) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91697886
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-9-10-11-12-14-18-24-20(22)16-15-19(21)23-17-13-8-6-4-2/h6,8H,3-5,7,9-18H2,1-2H3/b8-6+
InChIKeyFDSGLIUVGPXWPI-SOFGYWHQSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
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

4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
dihexadecyl oct-4-enedioate
CID 173208049
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate (CID 91697886) is 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is FDSGLIUVGPXWPI-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-9-10-11-12-14-18-24-20(22)16-15-19(21)23-17-13-8-6-4-2/h6,8H,3-5,7,9-18H2,1-2H3/b8-6+.
What are the key properties of 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate?
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).