ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate

C21H40O4 — CID 91131520

IUPACethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
SMILESCC.CC.CC1CCCCC1C(=O)OCOC(=O)C1CCCCC1C
InChIInChI=1S/C17H28O4.2C2H6/c1-12-7-3-5-9-14(12)16(18)20-11-21-17(19)15-10-6-4-8-13(15)2;2*1-2/h12-15H,3-11H2,1-2H3;2*1-2H3
InChIKeyJWFMIHXUJZCVHG-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.74
Rot. Bonds4

About ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate

ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate (PubChem CID 91131520) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
PubChem CID91131520
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Nameethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
SMILESCC.CC.CC1CCCCC1C(=O)OCOC(=O)C1CCCCC1C
InChIInChI=1S/C17H28O4.2C2H6/c1-12-7-3-5-9-14(12)16(18)20-11-21-17(19)15-10-6-4-8-13(15)2;2*1-2/h12-15H,3-11H2,1-2H3;2*1-2H3
InChIKeyJWFMIHXUJZCVHG-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate 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 ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate (CID 91131520) is ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate is CC.CC.CC1CCCCC1C(=O)OCOC(=O)C1CCCCC1C.
What is the InChIKey of ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate?
The InChIKey is JWFMIHXUJZCVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4.2C2H6/c1-12-7-3-5-9-14(12)16(18)20-11-21-17(19)15-10-6-4-8-13(15)2;2*1-2/h12-15H,3-11H2,1-2H3;2*1-2H3.
What are the key properties of ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate?
ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate has a molecular weight of 356.55 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 91131520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).