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

C28H52O4 — CID 91715844

IUPAC6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-3-5-7-9-11-13-14-16-18-22-26-32-28(30)24-20-19-23-27(29)31-25-21-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-26H2,1-2H3/b15-12+
InChIKeyVCJPIXGROMICBT-NTCAYCPXSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds24

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

6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate (PubChem CID 91715844) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
PubChem CID91715844
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H52O4/c1-3-5-7-9-11-13-14-16-18-22-26-32-28(30)24-20-19-23-27(29)31-25-21-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-26H2,1-2H3/b15-12+
InChIKeyVCJPIXGROMICBT-NTCAYCPXSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate?
The IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate (CID 91715844) is 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate?
The canonical SMILES for 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate is CCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate?
The InChIKey is VCJPIXGROMICBT-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H52O4/c1-3-5-7-9-11-13-14-16-18-22-26-32-28(30)24-20-19-23-27(29)31-25-21-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-26H2,1-2H3/b15-12+.
What are the key properties of 6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate?
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 24 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-dodecyl hexanedioate is sourced from PubChem (CID 91715844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).