2-ethyl-2-(hydroxymethyl)-4-methylpentanal

C9H18O2 — CID 154351478

IUPAC2-ethyl-2-(hydroxymethyl)-4-methylpentanal
SMILESCCC(C=O)(CO)CC(C)C
InChIInChI=1S/C9H18O2/c1-4-9(6-10,7-11)5-8(2)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyNMHJBJIQGSGTSA-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 2-ethyl-2-(hydroxymethyl)-4-methylpentanal

2-ethyl-2-(hydroxymethyl)-4-methylpentanal (PubChem CID 154351478) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)-4-methylpentanal.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)-4-methylpentanal
PubChem CID154351478
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-ethyl-2-(hydroxymethyl)-4-methylpentanal
SMILESCCC(C=O)(CO)CC(C)C
InChIInChI=1S/C9H18O2/c1-4-9(6-10,7-11)5-8(2)3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyNMHJBJIQGSGTSA-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)pentanal
CID 19088220
2-(hydroxymethyl)-2-propylpentanal
CID 90738055
(2S)-2-amino-2-(hydroxymethyl)-4-methylpentanal
CID 166707756
2-hydroxy-4-methyl-2-(2-methylpropyl)pentanal
CID 10487411
2,2-bis(hydroxymethyl)butanal;butanal;2-(hydroxymethyl)butanal
CID 159767786
2,2-diethyl-4,4-dimethoxybutanal
CID 157035377
2-[[bis(3-methylbutyl)amino]methyl]-2-ethylbutanal
CID 107871114
2-ethyl-2-fluoro-4-methylpentan-1-ol
CID 160606939
2-ethyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]butanal
CID 106837734
2-[[butan-2-yl(ethyl)amino]methyl]-2-ethylbutanal
CID 62276772
2,2,3,3-tetraethylbutanedial
CID 154181619
4-ethyl-4-formylheptanedioic acid
CID 102446451

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)-4-methylpentanal?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)-4-methylpentanal (CID 154351478) is 2-ethyl-2-(hydroxymethyl)-4-methylpentanal.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)-4-methylpentanal?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)-4-methylpentanal is CCC(C=O)(CO)CC(C)C.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)-4-methylpentanal?
The InChIKey is NMHJBJIQGSGTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-9(6-10,7-11)5-8(2)3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)-4-methylpentanal?
2-ethyl-2-(hydroxymethyl)-4-methylpentanal has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)-4-methylpentanal is sourced from PubChem (CID 154351478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).