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

C25H46O4 — CID 91697998

IUPAC6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
SMILESCC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+
InChIKeyORDSDMDWUAZDNZ-SOFGYWHQSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

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

6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate (PubChem CID 91697998) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
PubChem CID91697998
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
SMILESCC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+
InChIKeyORDSDMDWUAZDNZ-SOFGYWHQSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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

[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732

Frequently Asked Questions

What is the IUPAC name of 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate?
The IUPAC name of 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate (CID 91697998) is 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate?
The canonical SMILES for 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate is CC/C=C/CCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate?
The InChIKey is ORDSDMDWUAZDNZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-8-6-4-2/h6,8H,3-5,7,9-23H2,1-2H3/b8-6+.
What are the key properties of 6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate?
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 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-tridecyl hexanedioate is sourced from PubChem (CID 91697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).