2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate

C14H26O2 — CID 70837986

IUPAC2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
SMILESCC1CCC(C)(C(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C14H26O2/c1-11-6-8-14(5,9-7-11)12(15)16-10-13(2,3)4/h11H,6-10H2,1-5H3
InChIKeyRAFXOROSQXHMTC-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.79
Rot. Bonds2

About 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate

2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate (PubChem CID 70837986) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
PubChem CID70837986
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
SMILESCC1CCC(C)(C(=O)OCC(C)(C)C)CC1
InChIInChI=1S/C14H26O2/c1-11-6-8-14(5,9-7-11)12(15)16-10-13(2,3)4/h11H,6-10H2,1-5H3
InChIKeyRAFXOROSQXHMTC-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate (CID 70837986) is 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate is CC1CCC(C)(C(=O)OCC(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is RAFXOROSQXHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-11-6-8-14(5,9-7-11)12(15)16-10-13(2,3)4/h11H,6-10H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate?
2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 226.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 70837986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).