[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate

C28H54O3 — CID 58356933

IUPAC[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate
SMILESCCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C)C(C)C
InChIInChI=1S/C28H54O3/c1-6-8-10-12-14-16-18-20-22-24-27(31-28(29)30-26(5)25(3)4)23-21-19-17-15-13-11-9-7-2/h21,23,25-27H,6-20,22,24H2,1-5H3/b23-21+
InChIKeyVOHSXAZPVPFXJE-XTQSDGFTSA-N
MW438.74 g/mol
LogP9.78
Rot. Bonds21

About [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate

[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate (PubChem CID 58356933) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate.

Molecular Properties

Compound Name[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate
PubChem CID58356933
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate
SMILESCCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C)C(C)C
InChIInChI=1S/C28H54O3/c1-6-8-10-12-14-16-18-20-22-24-27(31-28(29)30-26(5)25(3)4)23-21-19-17-15-13-11-9-7-2/h21,23,25-27H,6-20,22,24H2,1-5H3/b23-21+
InChIKeyVOHSXAZPVPFXJE-XTQSDGFTSA-N
XLogP9.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.78
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-9-en-11-yl] 3-methylbutan-2-yl carbonate?
The IUPAC name of [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate (CID 58356933) is [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate.
What is the SMILES notation for [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate?
The canonical SMILES for [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate is CCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C)C(C)C.
What is the InChIKey of [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate?
The InChIKey is VOHSXAZPVPFXJE-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H54O3/c1-6-8-10-12-14-16-18-20-22-24-27(31-28(29)30-26(5)25(3)4)23-21-19-17-15-13-11-9-7-2/h21,23,25-27H,6-20,22,24H2,1-5H3/b23-21+.
What are the key properties of [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate?
[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate has a molecular weight of 438.74 g/mol, XLogP of 9.78, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate is sourced from PubChem (CID 58356933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).