(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate

C13H24O3 — CID 57120785

IUPAC(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate
SMILESCC1CC(OC(=O)C(C)O)CC(C(C)C)C1
InChIInChI=1S/C13H24O3/c1-8(2)11-5-9(3)6-12(7-11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3
InChIKeyLXKXGYYJHMEDAU-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds3

About (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate

(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate (PubChem CID 57120785) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate
PubChem CID57120785
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate
SMILESCC1CC(OC(=O)C(C)O)CC(C(C)C)C1
InChIInChI=1S/C13H24O3/c1-8(2)11-5-9(3)6-12(7-11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3
InChIKeyLXKXGYYJHMEDAU-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate?
The IUPAC name of (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate (CID 57120785) is (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate.
What is the SMILES notation for (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate?
The canonical SMILES for (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate is CC1CC(OC(=O)C(C)O)CC(C(C)C)C1.
What is the InChIKey of (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate?
The InChIKey is LXKXGYYJHMEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-8(2)11-5-9(3)6-12(7-11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3.
What are the key properties of (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate?
(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate is sourced from PubChem (CID 57120785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).