[(E)-docos-13-enyl] 2-methylpropyl carbonate

C27H52O3 — CID 19420033

IUPAC[(E)-docos-13-enyl] 2-methylpropyl carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OCC(C)C
InChIInChI=1S/C27H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28)30-25-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11+
InChIKeyLKRUBLCYCSJCFF-VAWYXSNFSA-N
MW424.71 g/mol
LogP9.39
Rot. Bonds22

About [(E)-docos-13-enyl] 2-methylpropyl carbonate

[(E)-docos-13-enyl] 2-methylpropyl carbonate (PubChem CID 19420033) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is [(E)-docos-13-enyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(E)-docos-13-enyl] 2-methylpropyl carbonate
PubChem CID19420033
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name[(E)-docos-13-enyl] 2-methylpropyl carbonate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OCC(C)C
InChIInChI=1S/C27H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28)30-25-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11+
InChIKeyLKRUBLCYCSJCFF-VAWYXSNFSA-N
XLogP9.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 59.39
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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Frequently Asked Questions

What is the IUPAC name of [(E)-docos-13-enyl] 2-methylpropyl carbonate?
The IUPAC name of [(E)-docos-13-enyl] 2-methylpropyl carbonate (CID 19420033) is [(E)-docos-13-enyl] 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-docos-13-enyl] 2-methylpropyl carbonate?
The canonical SMILES for [(E)-docos-13-enyl] 2-methylpropyl carbonate is CCCCCCCC/C=C/CCCCCCCCCCCCOC(=O)OCC(C)C.
What is the InChIKey of [(E)-docos-13-enyl] 2-methylpropyl carbonate?
The InChIKey is LKRUBLCYCSJCFF-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-27(28)30-25-26(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11+.
What are the key properties of [(E)-docos-13-enyl] 2-methylpropyl carbonate?
[(E)-docos-13-enyl] 2-methylpropyl carbonate has a molecular weight of 424.71 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-docos-13-enyl] 2-methylpropyl carbonate is sourced from PubChem (CID 19420033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).