2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

C24H44O3 — CID 21484553

IUPAC2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCCCCCCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C24H44O3/c1-7-8-9-10-11-12-13-14-17-23(4,5)27-22(25)26-21-16-15-18-24(6,19-21)20(2)3/h7,20-21H,1,8-19H2,2-6H3
InChIKeyDHIFMMOXEZDJJD-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.83
Rot. Bonds12

About 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 21484553) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID21484553
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCCCCCCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C24H44O3/c1-7-8-9-10-11-12-13-14-17-23(4,5)27-22(25)26-21-16-15-18-24(6,19-21)20(2)3/h7,20-21H,1,8-19H2,2-6H3
InChIKeyDHIFMMOXEZDJJD-UHFFFAOYSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.83
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 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 21484553) is 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is C=CCCCCCCCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is DHIFMMOXEZDJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-7-8-9-10-11-12-13-14-17-23(4,5)27-22(25)26-21-16-15-18-24(6,19-21)20(2)3/h7,20-21H,1,8-19H2,2-6H3.
What are the key properties of 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 380.61 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodec-11-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 21484553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).