2-(hydroxymethyl)-2-propylpentanal

C9H18O2 — CID 90738055

IUPAC2-(hydroxymethyl)-2-propylpentanal
SMILESCCCC(C=O)(CO)CCC
InChIInChI=1S/C9H18O2/c1-3-5-9(7-10,8-11)6-4-2/h7,11H,3-6,8H2,1-2H3
InChIKeyIMUHWCSBGMZCGT-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds6

About 2-(hydroxymethyl)-2-propylpentanal

2-(hydroxymethyl)-2-propylpentanal (PubChem CID 90738055) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-propylpentanal.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-propylpentanal
PubChem CID90738055
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-(hydroxymethyl)-2-propylpentanal
SMILESCCCC(C=O)(CO)CCC
InChIInChI=1S/C9H18O2/c1-3-5-9(7-10,8-11)6-4-2/h7,11H,3-6,8H2,1-2H3
InChIKeyIMUHWCSBGMZCGT-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
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 2-(hydroxymethyl)-2-propylpentanal?
The IUPAC name of 2-(hydroxymethyl)-2-propylpentanal (CID 90738055) is 2-(hydroxymethyl)-2-propylpentanal.
What is the SMILES notation for 2-(hydroxymethyl)-2-propylpentanal?
The canonical SMILES for 2-(hydroxymethyl)-2-propylpentanal is CCCC(C=O)(CO)CCC.
What is the InChIKey of 2-(hydroxymethyl)-2-propylpentanal?
The InChIKey is IMUHWCSBGMZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-9(7-10,8-11)6-4-2/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-propylpentanal?
2-(hydroxymethyl)-2-propylpentanal has a molecular weight of 158.24 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-propylpentanal is sourced from PubChem (CID 90738055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).