7-chloroheptanoic acid

C7H13ClO2 — CID 13188

IUPAC7-chloroheptanoic acid
SMILESO=C(O)CCCCCCCl
InChIInChI=1S/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKeyIGNBKLCFKTYIRI-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.26
Rot. Bonds6

About 7-chloroheptanoic acid

7-chloroheptanoic acid (PubChem CID 13188) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 7-chloroheptanoic acid.

Molecular Properties

Compound Name7-chloroheptanoic acid
PubChem CID13188
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name7-chloroheptanoic acid
SMILESO=C(O)CCCCCCCl
InChIInChI=1S/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKeyIGNBKLCFKTYIRI-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;11-chloroundecanoic acid
CID 162366476
1-chloropentane;tetracosanoic acid
CID 174847534
1-chloropentane;decanoic acid
CID 174719935
18-chlorooctadec-9-enoic acid
CID 54535239
4-chlorobutanoic acid chloride
CID 53421306
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 7-chloroheptanoic acid?
The IUPAC name of 7-chloroheptanoic acid (CID 13188) is 7-chloroheptanoic acid.
What is the SMILES notation for 7-chloroheptanoic acid?
The canonical SMILES for 7-chloroheptanoic acid is O=C(O)CCCCCCCl.
What is the InChIKey of 7-chloroheptanoic acid?
The InChIKey is IGNBKLCFKTYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10).
What are the key properties of 7-chloroheptanoic acid?
7-chloroheptanoic acid has a molecular weight of 164.63 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloroheptanoic acid is sourced from PubChem (CID 13188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).