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

C15H28O3 — CID 91700648

IUPACbutyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C15H28O3/c1-5-6-9-17-15(16)18-14-10-13(11(2)3)8-7-12(14)4/h11-14H,5-10H2,1-4H3
InChIKeyAWUDZFMWMSQPTA-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.40
Rot. Bonds5

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

butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (PubChem CID 91700648) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Namebutyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
PubChem CID91700648
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namebutyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCCCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C15H28O3/c1-5-6-9-17-15(16)18-14-10-13(11(2)3)8-7-12(14)4/h11-14H,5-10H2,1-4H3
InChIKeyAWUDZFMWMSQPTA-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (CID 91700648) is butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is CCCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The InChIKey is AWUDZFMWMSQPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-6-9-17-15(16)18-14-10-13(11(2)3)8-7-12(14)4/h11-14H,5-10H2,1-4H3.
What are the key properties of butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate has a molecular weight of 256.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 91700648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).