(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal

C16H32O4 — CID 88609454

IUPAC(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
SMILESCC(C)C(=O)OCC(C)(C)C(O)C(C)C.CC(C)C=O
InChIInChI=1S/C12H24O3.C4H8O/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4;1-4(2)3-5/h8-10,13H,7H2,1-6H3;3-4H,1-2H3
InChIKeyCKBVECOMKVRENZ-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.07
Rot. Bonds6

About (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal

(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal (PubChem CID 88609454) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal.

Molecular Properties

Compound Name(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
PubChem CID88609454
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
SMILESCC(C)C(=O)OCC(C)(C)C(O)C(C)C.CC(C)C=O
InChIInChI=1S/C12H24O3.C4H8O/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4;1-4(2)3-5/h8-10,13H,7H2,1-6H3;3-4H,1-2H3
InChIKeyCKBVECOMKVRENZ-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal?
The IUPAC name of (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal (CID 88609454) is (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal.
What is the SMILES notation for (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal?
The canonical SMILES for (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal is CC(C)C(=O)OCC(C)(C)C(O)C(C)C.CC(C)C=O.
What is the InChIKey of (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal?
The InChIKey is CKBVECOMKVRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3.C4H8O/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4;1-4(2)3-5/h8-10,13H,7H2,1-6H3;3-4H,1-2H3.
What are the key properties of (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal?
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal has a molecular weight of 288.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal is sourced from PubChem (CID 88609454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).