ethane;(4-methylcyclohexyl)methyl acetate

C16H36O2 — CID 144507702

IUPACethane;(4-methylcyclohexyl)methyl acetate
SMILESCC.CC.CC.CC(=O)OCC1CCC(C)CC1
InChIInChI=1S/C10H18O2.3C2H6/c1-8-3-5-10(6-4-8)7-12-9(2)11;3*1-2/h8,10H,3-7H2,1-2H3;3*1-2H3
InChIKeySXSMDRRWSFKXHA-UHFFFAOYSA-N
MW260.46 g/mol
LogP5.45
Rot. Bonds2

About ethane;(4-methylcyclohexyl)methyl acetate

ethane;(4-methylcyclohexyl)methyl acetate (PubChem CID 144507702) has the molecular formula C16H36O2 and a molecular weight of 260.46 g/mol. Its IUPAC name is ethane;(4-methylcyclohexyl)methyl acetate.

Molecular Properties

Compound Nameethane;(4-methylcyclohexyl)methyl acetate
PubChem CID144507702
Molecular FormulaC16H36O2
Molecular Weight260.46 g/mol
Exact Mass260.27
IUPAC Nameethane;(4-methylcyclohexyl)methyl acetate
SMILESCC.CC.CC.CC(=O)OCC1CCC(C)CC1
InChIInChI=1S/C10H18O2.3C2H6/c1-8-3-5-10(6-4-8)7-12-9(2)11;3*1-2/h8,10H,3-7H2,1-2H3;3*1-2H3
InChIKeySXSMDRRWSFKXHA-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylcyclohexyl)methyl acetate?
The IUPAC name of ethane;(4-methylcyclohexyl)methyl acetate (CID 144507702) is ethane;(4-methylcyclohexyl)methyl acetate.
What is the SMILES notation for ethane;(4-methylcyclohexyl)methyl acetate?
The canonical SMILES for ethane;(4-methylcyclohexyl)methyl acetate is CC.CC.CC.CC(=O)OCC1CCC(C)CC1.
What is the InChIKey of ethane;(4-methylcyclohexyl)methyl acetate?
The InChIKey is SXSMDRRWSFKXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.3C2H6/c1-8-3-5-10(6-4-8)7-12-9(2)11;3*1-2/h8,10H,3-7H2,1-2H3;3*1-2H3.
What are the key properties of ethane;(4-methylcyclohexyl)methyl acetate?
ethane;(4-methylcyclohexyl)methyl acetate has a molecular weight of 260.46 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylcyclohexyl)methyl acetate is sourced from PubChem (CID 144507702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).