2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate

C30H58O3 — CID 58356857

IUPAC2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate
SMILESCCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H58O3/c1-7-9-11-13-15-17-19-21-23-25-28(24-22-20-18-16-14-12-10-8-2)32-30(31)33-29(26(3)4)27(5)6/h22,24,26-29H,7-21,23,25H2,1-6H3/b24-22+
InChIKeyHVZJXFUYEZDOIP-ZNTNEXAZSA-N
MW466.79 g/mol
LogP10.42
Rot. Bonds22

About 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate

2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate (PubChem CID 58356857) 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-9-en-11-yl] carbonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate
PubChem CID58356857
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate
SMILESCCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H58O3/c1-7-9-11-13-15-17-19-21-23-25-28(24-22-20-18-16-14-12-10-8-2)32-30(31)33-29(26(3)4)27(5)6/h22,24,26-29H,7-21,23,25H2,1-6H3/b24-22+
InChIKeyHVZJXFUYEZDOIP-ZNTNEXAZSA-N
XLogP10.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
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'}

Analyze 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate?
The IUPAC name of 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate (CID 58356857) is 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate is CCCCCCCC/C=C/C(CCCCCCCCCCC)OC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate?
The InChIKey is HVZJXFUYEZDOIP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C30H58O3/c1-7-9-11-13-15-17-19-21-23-25-28(24-22-20-18-16-14-12-10-8-2)32-30(31)33-29(26(3)4)27(5)6/h22,24,26-29H,7-21,23,25H2,1-6H3/b24-22+.
What are the key properties of 2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate?
2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate has a molecular weight of 466.79 g/mol, XLogP of 10.42, 22 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-9-en-11-yl] carbonate is sourced from PubChem (CID 58356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).