4-(hydroxymethyl)nonan-2-one

C10H20O2 — CID 22272671

IUPAC4-(hydroxymethyl)nonan-2-one
SMILESCCCCCC(CO)CC(C)=O
InChIInChI=1S/C10H20O2/c1-3-4-5-6-10(8-11)7-9(2)12/h10-11H,3-8H2,1-2H3
InChIKeyROIBWNFUYNFPHD-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.15
Rot. Bonds7

About 4-(hydroxymethyl)nonan-2-one

4-(hydroxymethyl)nonan-2-one (PubChem CID 22272671) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)nonan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)nonan-2-one
PubChem CID22272671
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-(hydroxymethyl)nonan-2-one
SMILESCCCCCC(CO)CC(C)=O
InChIInChI=1S/C10H20O2/c1-3-4-5-6-10(8-11)7-9(2)12/h10-11H,3-8H2,1-2H3
InChIKeyROIBWNFUYNFPHD-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)nonan-2-one?
The IUPAC name of 4-(hydroxymethyl)nonan-2-one (CID 22272671) is 4-(hydroxymethyl)nonan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)nonan-2-one?
The canonical SMILES for 4-(hydroxymethyl)nonan-2-one is CCCCCC(CO)CC(C)=O.
What is the InChIKey of 4-(hydroxymethyl)nonan-2-one?
The InChIKey is ROIBWNFUYNFPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-4-5-6-10(8-11)7-9(2)12/h10-11H,3-8H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)nonan-2-one?
4-(hydroxymethyl)nonan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)nonan-2-one is sourced from PubChem (CID 22272671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).