bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate

C24H40O4 — CID 101298183

IUPACbis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate
SMILESC/C=C/CCCCCOC(=O)C1CCCCC1C(=O)OCCCCC/C=C/C
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h3-6,21-22H,7-20H2,1-2H3/b5-3+,6-4+
InChIKeyQGLQCUBJPLPQDK-GGWOSOGESA-N
MW392.58 g/mol
LogP6.15
Rot. Bonds14

About bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate

bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate (PubChem CID 101298183) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate
PubChem CID101298183
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namebis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate
SMILESC/C=C/CCCCCOC(=O)C1CCCCC1C(=O)OCCCCC/C=C/C
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h3-6,21-22H,7-20H2,1-2H3/b5-3+,6-4+
InChIKeyQGLQCUBJPLPQDK-GGWOSOGESA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.15
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

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
bis(3-but-2-enoyloxypropyl) cyclohexane-1,2-dicarboxylate
CID 66681293
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316385
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530

Frequently Asked Questions

What is the IUPAC name of bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate (CID 101298183) is bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate is C/C=C/CCCCCOC(=O)C1CCCCC1C(=O)OCCCCC/C=C/C.
What is the InChIKey of bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is QGLQCUBJPLPQDK-GGWOSOGESA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h3-6,21-22H,7-20H2,1-2H3/b5-3+,6-4+.
What are the key properties of bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate?
bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 101298183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).