6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate

C23H42O4 — CID 91694586

IUPAC6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-10-11-13-17-21-27-23(25)19-15-14-18-22(24)26-20-16-12-8-6-4-2/h10-11H,3-9,12-21H2,1-2H3/b11-10+
InChIKeyMFYIPVBLPCLIIT-ZHACJKMWSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

About 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate

6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate (PubChem CID 91694586) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate
PubChem CID91694586
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-10-11-13-17-21-27-23(25)19-15-14-18-22(24)26-20-16-12-8-6-4-2/h10-11H,3-9,12-21H2,1-2H3/b11-10+
InChIKeyMFYIPVBLPCLIIT-ZHACJKMWSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate (CID 91694586) is 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate is CCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCC.
What is the InChIKey of 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate?
The InChIKey is MFYIPVBLPCLIIT-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-9-10-11-13-17-21-27-23(25)19-15-14-18-22(24)26-20-16-12-8-6-4-2/h10-11H,3-9,12-21H2,1-2H3/b11-10+.
What are the key properties of 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate?
6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(E)-dec-4-enyl] 1-O-heptyl hexanedioate is sourced from PubChem (CID 91694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).