8-chloro-4-oxononanoic acid

C9H15ClO3 — CID 56994510

IUPAC8-chloro-4-oxononanoic acid
SMILESCC(Cl)CCCC(=O)CCC(=O)O
InChIInChI=1S/C9H15ClO3/c1-7(10)3-2-4-8(11)5-6-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyXXWQWUSYBOITSQ-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.22
Rot. Bonds7

About 8-chloro-4-oxononanoic acid

8-chloro-4-oxononanoic acid (PubChem CID 56994510) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is 8-chloro-4-oxononanoic acid.

Molecular Properties

Compound Name8-chloro-4-oxononanoic acid
PubChem CID56994510
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Name8-chloro-4-oxononanoic acid
SMILESCC(Cl)CCCC(=O)CCC(=O)O
InChIInChI=1S/C9H15ClO3/c1-7(10)3-2-4-8(11)5-6-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyXXWQWUSYBOITSQ-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chlorohexanoic acid
CID 18541668
5-chlorohexanoyl chloride
CID 71757929
4,7-dioxoundecanoic acid
CID 165359282
2-chlorohexadecan-5-one
CID 174534085
2-chlorotetradecan-5-one
CID 174533652
5,8,11,14-tetraoxooctadecanedioic acid
CID 57306200
4,9-dioxodecanoic acid
CID 87255764
2,10-dihydroxyundecan-6-one
CID 56979503
propan-2-yl 5-chlorohexanoate
CID 23047200
2,10-diiodoundecan-6-one
CID 87448704
4,7-dioxononanoic acid
CID 131853038
9-hydroxy-4-oxononanoic acid
CID 159708655

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-oxononanoic acid?
The IUPAC name of 8-chloro-4-oxononanoic acid (CID 56994510) is 8-chloro-4-oxononanoic acid.
What is the SMILES notation for 8-chloro-4-oxononanoic acid?
The canonical SMILES for 8-chloro-4-oxononanoic acid is CC(Cl)CCCC(=O)CCC(=O)O.
What is the InChIKey of 8-chloro-4-oxononanoic acid?
The InChIKey is XXWQWUSYBOITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-7(10)3-2-4-8(11)5-6-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 8-chloro-4-oxononanoic acid?
8-chloro-4-oxononanoic acid has a molecular weight of 206.67 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-oxononanoic acid is sourced from PubChem (CID 56994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).