(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate

C14H26O3 — CID 22182802

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H26O3/c1-5-12(15)14(16)17-13-8-10(4)6-7-11(13)9(2)3/h9-13,15H,5-8H2,1-4H3
InChIKeyISCZJZIPPSZYRD-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.76
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate (PubChem CID 22182802) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate
PubChem CID22182802
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate
SMILESCCC(O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H26O3/c1-5-12(15)14(16)17-13-8-10(4)6-7-11(13)9(2)3/h9-13,15H,5-8H2,1-4H3
InChIKeyISCZJZIPPSZYRD-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate (CID 22182802) is (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate is CCC(O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate?
The InChIKey is ISCZJZIPPSZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-12(15)14(16)17-13-8-10(4)6-7-11(13)9(2)3/h9-13,15H,5-8H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate has a molecular weight of 242.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxybutanoate is sourced from PubChem (CID 22182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).