propan-2-yl 1-ethylcyclohexane-1-carboxylate

C12H22O2 — CID 15517260

IUPACpropan-2-yl 1-ethylcyclohexane-1-carboxylate
SMILESCCC1(C(=O)OC(C)C)CCCCC1
InChIInChI=1S/C12H22O2/c1-4-12(8-6-5-7-9-12)11(13)14-10(2)3/h10H,4-9H2,1-3H3
InChIKeyHVEDKISOIOYVRT-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds3

About propan-2-yl 1-ethylcyclohexane-1-carboxylate

propan-2-yl 1-ethylcyclohexane-1-carboxylate (PubChem CID 15517260) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is propan-2-yl 1-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethylcyclohexane-1-carboxylate
PubChem CID15517260
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepropan-2-yl 1-ethylcyclohexane-1-carboxylate
SMILESCCC1(C(=O)OC(C)C)CCCCC1
InChIInChI=1S/C12H22O2/c1-4-12(8-6-5-7-9-12)11(13)14-10(2)3/h10H,4-9H2,1-3H3
InChIKeyHVEDKISOIOYVRT-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethylcyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 1-ethylcyclohexane-1-carboxylate (CID 15517260) is propan-2-yl 1-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethylcyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-ethylcyclohexane-1-carboxylate is CCC1(C(=O)OC(C)C)CCCCC1.
What is the InChIKey of propan-2-yl 1-ethylcyclohexane-1-carboxylate?
The InChIKey is HVEDKISOIOYVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12(8-6-5-7-9-12)11(13)14-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 1-ethylcyclohexane-1-carboxylate?
propan-2-yl 1-ethylcyclohexane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 15517260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).