1-hydroxynonan-3-one

C9H18O2 — CID 5362570

IUPAC1-hydroxynonan-3-one
SMILESCCCCCCC(=O)CCO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
InChIKeyKCTDZLVBGWXNSQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.91
Rot. Bonds7

About 1-hydroxynonan-3-one

1-hydroxynonan-3-one (PubChem CID 5362570) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-hydroxynonan-3-one.

Molecular Properties

Compound Name1-hydroxynonan-3-one
PubChem CID5362570
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-hydroxynonan-3-one
SMILESCCCCCCC(=O)CCO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
InChIKeyKCTDZLVBGWXNSQ-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.91
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 1-hydroxynonan-3-one?
The IUPAC name of 1-hydroxynonan-3-one (CID 5362570) is 1-hydroxynonan-3-one.
What is the SMILES notation for 1-hydroxynonan-3-one?
The canonical SMILES for 1-hydroxynonan-3-one is CCCCCCC(=O)CCO.
What is the InChIKey of 1-hydroxynonan-3-one?
The InChIKey is KCTDZLVBGWXNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3.
What are the key properties of 1-hydroxynonan-3-one?
1-hydroxynonan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxynonan-3-one is sourced from PubChem (CID 5362570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).