3-hydroxy-2,2-dimethylpentanal

C7H14O2 — CID 15370012

IUPAC3-hydroxy-2,2-dimethylpentanal
SMILESCCC(O)C(C)(C)C=O
InChIInChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h5-6,9H,4H2,1-3H3
InChIKeyXSWKVZHUQMBIEH-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds3

About 3-hydroxy-2,2-dimethylpentanal

3-hydroxy-2,2-dimethylpentanal (PubChem CID 15370012) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethylpentanal.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethylpentanal
PubChem CID15370012
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-hydroxy-2,2-dimethylpentanal
SMILESCCC(O)C(C)(C)C=O
InChIInChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h5-6,9H,4H2,1-3H3
InChIKeyXSWKVZHUQMBIEH-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethylpentanal?
The IUPAC name of 3-hydroxy-2,2-dimethylpentanal (CID 15370012) is 3-hydroxy-2,2-dimethylpentanal.
What is the SMILES notation for 3-hydroxy-2,2-dimethylpentanal?
The canonical SMILES for 3-hydroxy-2,2-dimethylpentanal is CCC(O)C(C)(C)C=O.
What is the InChIKey of 3-hydroxy-2,2-dimethylpentanal?
The InChIKey is XSWKVZHUQMBIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(9)7(2,3)5-8/h5-6,9H,4H2,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethylpentanal?
3-hydroxy-2,2-dimethylpentanal has a molecular weight of 130.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethylpentanal is sourced from PubChem (CID 15370012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).