methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate

C14H26O2 — CID 168819317

IUPACmethyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C(C)C)CCC1C(C)C
InChIInChI=1S/C14H26O2/c1-9(2)11-6-7-12(10(3)4)13(8-11)14(15)16-5/h9-13H,6-8H2,1-5H3
InChIKeyLJKSOXRWWRRVJY-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.50
Rot. Bonds3

About methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate

methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate (PubChem CID 168819317) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate
PubChem CID168819317
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namemethyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C(C)C)CCC1C(C)C
InChIInChI=1S/C14H26O2/c1-9(2)11-6-7-12(10(3)4)13(8-11)14(15)16-5/h9-13H,6-8H2,1-5H3
InChIKeyLJKSOXRWWRRVJY-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate (CID 168819317) is methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CC(C(C)C)CCC1C(C)C.
What is the InChIKey of methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is LJKSOXRWWRRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-9(2)11-6-7-12(10(3)4)13(8-11)14(15)16-5/h9-13H,6-8H2,1-5H3.
What are the key properties of methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate?
methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 226.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-di(propan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 168819317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).