(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate

C26H50O3 — CID 91715875

IUPAC(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate
SMILESCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)29-25-21-24(22(2)3)19-18-23(25)4/h22-25H,5-21H2,1-4H3
InChIKeyPAXGVXUQCDTBNO-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.69
Rot. Bonds16

About (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate

(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate (PubChem CID 91715875) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate
PubChem CID91715875
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate
SMILESCCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)29-25-21-24(22(2)3)19-18-23(25)4/h22-25H,5-21H2,1-4H3
InChIKeyPAXGVXUQCDTBNO-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl 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-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate (CID 91715875) is (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate is CCCCCCCCCCCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate?
The InChIKey is PAXGVXUQCDTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(27)29-25-21-24(22(2)3)19-18-23(25)4/h22-25H,5-21H2,1-4H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate?
(2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate has a molecular weight of 410.68 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylcyclohexyl) pentadecyl carbonate is sourced from PubChem (CID 91715875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).