methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate

C14H26O3 — CID 107450367

IUPACmethyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCCC(C(C)C)C1
InChIInChI=1S/C14H26O3/c1-5-12(13(15)17-4)14(16)8-6-7-11(9-14)10(2)3/h10-12,16H,5-9H2,1-4H3
InChIKeyQOUCMHJJNLRLLG-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate

methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate (PubChem CID 107450367) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
PubChem CID107450367
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namemethyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCCC(C(C)C)C1
InChIInChI=1S/C14H26O3/c1-5-12(13(15)17-4)14(16)8-6-7-11(9-14)10(2)3/h10-12,16H,5-9H2,1-4H3
InChIKeyQOUCMHJJNLRLLG-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 methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate?
The IUPAC name of methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate (CID 107450367) is methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate?
The canonical SMILES for methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate is CCC(C(=O)OC)C1(O)CCCC(C(C)C)C1.
What is the InChIKey of methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate?
The InChIKey is QOUCMHJJNLRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-12(13(15)17-4)14(16)8-6-7-11(9-14)10(2)3/h10-12,16H,5-9H2,1-4H3.
What are the key properties of methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate?
methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate 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 methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate is sourced from PubChem (CID 107450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).