methyl 3-hydroxy-2,2,4-trimethylpentanoate

C9H18O3 — CID 11159608

IUPACmethyl 3-hydroxy-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)7(10)9(3,4)8(11)12-5/h6-7,10H,1-5H3
InChIKeySDBXRSQBXAOFRK-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.20
Rot. Bonds3

About methyl 3-hydroxy-2,2,4-trimethylpentanoate

methyl 3-hydroxy-2,2,4-trimethylpentanoate (PubChem CID 11159608) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 3-hydroxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,2,4-trimethylpentanoate
PubChem CID11159608
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 3-hydroxy-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C9H18O3/c1-6(2)7(10)9(3,4)8(11)12-5/h6-7,10H,1-5H3
InChIKeySDBXRSQBXAOFRK-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2,2,4-trimethylpentanoate?
The IUPAC name of methyl 3-hydroxy-2,2,4-trimethylpentanoate (CID 11159608) is methyl 3-hydroxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-2,2,4-trimethylpentanoate?
The canonical SMILES for methyl 3-hydroxy-2,2,4-trimethylpentanoate is COC(=O)C(C)(C)C(O)C(C)C.
What is the InChIKey of methyl 3-hydroxy-2,2,4-trimethylpentanoate?
The InChIKey is SDBXRSQBXAOFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-6(2)7(10)9(3,4)8(11)12-5/h6-7,10H,1-5H3.
What are the key properties of methyl 3-hydroxy-2,2,4-trimethylpentanoate?
methyl 3-hydroxy-2,2,4-trimethylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,2,4-trimethylpentanoate is sourced from PubChem (CID 11159608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).