2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal

C15H30O6 — CID 159767786

IUPAC2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal
SMILESCCC(C=O)(CO)CO.CCC(C=O)CO.CCCC=O
InChIInChI=1S/C6H12O3.C5H10O2.C4H8O/c1-2-6(3-7,4-8)5-9;1-2-5(3-6)4-7;1-2-3-4-5/h3,8-9H,2,4-5H2,1H3;3,5,7H,2,4H2,1H3;4H,2-3H2,1H3
InChIKeyNFSLUKHNVGETSX-UHFFFAOYSA-N
MW306.40 g/mol
LogP0.76
Rot. Bonds9

About 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal

2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal (PubChem CID 159767786) has the molecular formula C15H30O6 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal
PubChem CID159767786
Molecular FormulaC15H30O6
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Name2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal
SMILESCCC(C=O)(CO)CO.CCC(C=O)CO.CCCC=O
InChIInChI=1S/C6H12O3.C5H10O2.C4H8O/c1-2-6(3-7,4-8)5-9;1-2-5(3-6)4-7;1-2-3-4-5/h3,8-9H,2,4-5H2,1H3;3,5,7H,2,4H2,1H3;4H,2-3H2,1H3
InChIKeyNFSLUKHNVGETSX-UHFFFAOYSA-N
XLogP0.76
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal?
The IUPAC name of 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal (CID 159767786) is 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal?
The canonical SMILES for 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal is CCC(C=O)(CO)CO.CCC(C=O)CO.CCCC=O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal?
The InChIKey is NFSLUKHNVGETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H10O2.C4H8O/c1-2-6(3-7,4-8)5-9;1-2-5(3-6)4-7;1-2-3-4-5/h3,8-9H,2,4-5H2,1H3;3,5,7H,2,4H2,1H3;4H,2-3H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal?
2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal has a molecular weight of 306.40 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal is sourced from PubChem (CID 159767786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).