2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate

C30H58O3 — CID 140616883

IUPAC2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-30(31)33-29(27(2)3)28(4)5/h13-14,27-29H,6-12,15-26H2,1-5H3/b14-13+
InChIKeyMJVBOYDWMSYXIY-BUHFOSPRSA-N
MW466.79 g/mol
LogP10.42
Rot. Bonds23

About 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate

2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate (PubChem CID 140616883) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
PubChem CID140616883
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-30(31)33-29(27(2)3)28(4)5/h13-14,27-29H,6-12,15-26H2,1-5H3/b14-13+
InChIKeyMJVBOYDWMSYXIY-BUHFOSPRSA-N
XLogP10.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 510.42
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
[(E)-octadec-9-enyl] 2,2,4-trimethylpentan-3-yl carbonate
CID 58356929
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
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate?
The IUPAC name of 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate (CID 140616883) is 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate is CCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate?
The InChIKey is MJVBOYDWMSYXIY-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H58O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-30(31)33-29(27(2)3)28(4)5/h13-14,27-29H,6-12,15-26H2,1-5H3/b14-13+.
What are the key properties of 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate?
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate has a molecular weight of 466.79 g/mol, XLogP of 10.42, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate is sourced from PubChem (CID 140616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).