4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate

C21H36O4 — CID 91694413

IUPAC4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h6-7,19H,2-5,8-18H2,1H3/b7-6+
InChIKeyORUAISRXTSMWOC-VOTSOKGWSA-N
MW352.52 g/mol
LogP5.35
Rot. Bonds13

About 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate

4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate (PubChem CID 91694413) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate
PubChem CID91694413
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h6-7,19H,2-5,8-18H2,1H3/b7-6+
InChIKeyORUAISRXTSMWOC-VOTSOKGWSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate (CID 91694413) is 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate?
The InChIKey is ORUAISRXTSMWOC-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h6-7,19H,2-5,8-18H2,1H3/b7-6+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate?
4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] butanedioate is sourced from PubChem (CID 91694413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).