6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate

C27H50O4 — CID 91698000

IUPAC6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate
SMILESCC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-18-22-26(28)30-24-20-8-6-4-2/h6,8H,3-5,7,9-25H2,1-2H3/b8-6+
InChIKeyUJPOWTRPAIUPAO-SOFGYWHQSA-N
MW438.69 g/mol
LogP8.08
Rot. Bonds23

About 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate

6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate (PubChem CID 91698000) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate
PubChem CID91698000
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate
SMILESCC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-18-22-26(28)30-24-20-8-6-4-2/h6,8H,3-5,7,9-25H2,1-2H3/b8-6+
InChIKeyUJPOWTRPAIUPAO-SOFGYWHQSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.08
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

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Ethyl linolenate
CID 5367460
Polyoxyethylene dioleate
CID 5378708
3-Hexenyl hexanoate, (3Z)-
CID 5352543
Vernolate
CID 25246088
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184
Methyl Linolenate
CID 5319706

Frequently Asked Questions

What is the IUPAC name of 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate?
The IUPAC name of 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate (CID 91698000) is 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate?
The canonical SMILES for 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate is CC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate?
The InChIKey is UJPOWTRPAIUPAO-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-18-22-26(28)30-24-20-8-6-4-2/h6,8H,3-5,7,9-25H2,1-2H3/b8-6+.
What are the key properties of 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate?
6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate has a molecular weight of 438.69 g/mol, XLogP of 8.08, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(E)-hex-3-enyl] 1-O-pentadecyl hexanedioate is sourced from PubChem (CID 91698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).