methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate

C16H28O3 — CID 114450729

IUPACmethyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C16H28O3/c1-11-4-7-15(10-12(11)2)19-14-8-5-13(6-9-14)16(17)18-3/h11-15H,4-10H2,1-3H3
InChIKeyVUMZGNCQXOLABV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate

methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate (PubChem CID 114450729) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate
PubChem CID114450729
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C16H28O3/c1-11-4-7-15(10-12(11)2)19-14-8-5-13(6-9-14)16(17)18-3/h11-15H,4-10H2,1-3H3
InChIKeyVUMZGNCQXOLABV-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate (CID 114450729) is methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate is COC(=O)C1CCC(OC2CCC(C)C(C)C2)CC1.
What is the InChIKey of methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate?
The InChIKey is VUMZGNCQXOLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-4-7-15(10-12(11)2)19-14-8-5-13(6-9-14)16(17)18-3/h11-15H,4-10H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate?
methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate is sourced from PubChem (CID 114450729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).