[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate

C27H52O3 — CID 58356929

IUPAC[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OC(C(C)C)C(C)(C)C
InChIInChI=1S/C27H52O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-26(28)30-25(24(2)3)27(4,5)6/h14-15,24-25H,7-13,16-23H2,1-6H3/b15-14+
InChIKeyKRZDMJMOFOTXRB-CCEZHUSRSA-N
MW424.71 g/mol
LogP9.25
Rot. Bonds18

About [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate

[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate (PubChem CID 58356929) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate
PubChem CID58356929
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)OC(C(C)C)C(C)(C)C
InChIInChI=1S/C27H52O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-26(28)30-25(24(2)3)27(4,5)6/h14-15,24-25H,7-13,16-23H2,1-6H3/b15-14+
InChIKeyKRZDMJMOFOTXRB-CCEZHUSRSA-N
XLogP9.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,4-dimethylpentan-3-yl [(Z)-octadec-9-enyl] carbonate
CID 58356944
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
CID 140616883
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
decyl octadeca-9,12-dienyl carbonate
CID 54461571
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
[(Z)-4-methyldec-2-enyl] 2,2,4-trimethylpentan-3-yl carbonate
CID 88928657
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate?
The IUPAC name of [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate (CID 58356929) is [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate.
What is the SMILES notation for [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate?
The canonical SMILES for [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate is CCCCCCCC/C=C/CCCCCCCCOC(=O)OC(C(C)C)C(C)(C)C.
What is the InChIKey of [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate?
The InChIKey is KRZDMJMOFOTXRB-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H52O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-26(28)30-25(24(2)3)27(4,5)6/h14-15,24-25H,7-13,16-23H2,1-6H3/b15-14+.
What are the key properties of [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate?
[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate has a molecular weight of 424.71 g/mol, XLogP of 9.25, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate is sourced from PubChem (CID 58356929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).