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

C17H32O3 — CID 91700650

IUPAChexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C17H32O3/c1-5-6-7-8-11-19-17(18)20-16-12-15(13(2)3)10-9-14(16)4/h13-16H,5-12H2,1-4H3
InChIKeyYMKMWFFBPKMXHW-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.18
Rot. Bonds7

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

hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (PubChem CID 91700650) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Namehexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
PubChem CID91700650
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namehexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C17H32O3/c1-5-6-7-8-11-19-17(18)20-16-12-15(13(2)3)10-9-14(16)4/h13-16H,5-12H2,1-4H3
InChIKeyYMKMWFFBPKMXHW-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl (2-methyl-5-propan-2-ylcyclohexyl) 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 hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (CID 91700650) is hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is CCCCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The InChIKey is YMKMWFFBPKMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-5-6-7-8-11-19-17(18)20-16-12-15(13(2)3)10-9-14(16)4/h13-16H,5-12H2,1-4H3.
What are the key properties of hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate has a molecular weight of 284.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 91700650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).