ethane;2-(4-methylcyclohexyl)propan-2-yl formate

C13H26O2 — CID 144582727

IUPACethane;2-(4-methylcyclohexyl)propan-2-yl formate
SMILESCC.CC1CCC(C(C)(C)OC=O)CC1
InChIInChI=1S/C11H20O2.C2H6/c1-9-4-6-10(7-5-9)11(2,3)13-8-12;1-2/h8-10H,4-7H2,1-3H3;1-2H3
InChIKeyUKAICBUVOLYJBQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds3

About ethane;2-(4-methylcyclohexyl)propan-2-yl formate

ethane;2-(4-methylcyclohexyl)propan-2-yl formate (PubChem CID 144582727) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethane;2-(4-methylcyclohexyl)propan-2-yl formate.

Molecular Properties

Compound Nameethane;2-(4-methylcyclohexyl)propan-2-yl formate
PubChem CID144582727
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethane;2-(4-methylcyclohexyl)propan-2-yl formate
SMILESCC.CC1CCC(C(C)(C)OC=O)CC1
InChIInChI=1S/C11H20O2.C2H6/c1-9-4-6-10(7-5-9)11(2,3)13-8-12;1-2/h8-10H,4-7H2,1-3H3;1-2H3
InChIKeyUKAICBUVOLYJBQ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylcyclohexyl)propan-2-yl formate?
The IUPAC name of ethane;2-(4-methylcyclohexyl)propan-2-yl formate (CID 144582727) is ethane;2-(4-methylcyclohexyl)propan-2-yl formate.
What is the SMILES notation for ethane;2-(4-methylcyclohexyl)propan-2-yl formate?
The canonical SMILES for ethane;2-(4-methylcyclohexyl)propan-2-yl formate is CC.CC1CCC(C(C)(C)OC=O)CC1.
What is the InChIKey of ethane;2-(4-methylcyclohexyl)propan-2-yl formate?
The InChIKey is UKAICBUVOLYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C2H6/c1-9-4-6-10(7-5-9)11(2,3)13-8-12;1-2/h8-10H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(4-methylcyclohexyl)propan-2-yl formate?
ethane;2-(4-methylcyclohexyl)propan-2-yl formate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylcyclohexyl)propan-2-yl formate is sourced from PubChem (CID 144582727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).