(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate

C12H22O3 — CID 174739321

IUPAC(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate
SMILESCC1CCC(OC(=O)CO)(C(C)C)CC1
InChIInChI=1S/C12H22O3/c1-9(2)12(15-11(14)8-13)6-4-10(3)5-7-12/h9-10,13H,4-8H2,1-3H3
InChIKeyNRRAHLOLZHISEX-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds3

About (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate

(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate (PubChem CID 174739321) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate.

Molecular Properties

Compound Name(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate
PubChem CID174739321
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate
SMILESCC1CCC(OC(=O)CO)(C(C)C)CC1
InChIInChI=1S/C12H22O3/c1-9(2)12(15-11(14)8-13)6-4-10(3)5-7-12/h9-10,13H,4-8H2,1-3H3
InChIKeyNRRAHLOLZHISEX-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate?
The IUPAC name of (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate (CID 174739321) is (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate.
What is the SMILES notation for (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate?
The canonical SMILES for (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate is CC1CCC(OC(=O)CO)(C(C)C)CC1.
What is the InChIKey of (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate?
The InChIKey is NRRAHLOLZHISEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)12(15-11(14)8-13)6-4-10(3)5-7-12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate?
(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate is sourced from PubChem (CID 174739321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).