3-chloroheptane;hexanedioic acid

C13H25ClO4 — CID 175529781

IUPAC3-chloroheptane;hexanedioic acid
SMILESCCCCC(Cl)CC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C7H15Cl.C6H10O4/c1-3-5-6-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyQZDIHFHZIFPMLX-UHFFFAOYSA-N
MW280.79 g/mol
LogP3.91
Rot. Bonds9

About 3-chloroheptane;hexanedioic acid

3-chloroheptane;hexanedioic acid (PubChem CID 175529781) has the molecular formula C13H25ClO4 and a molecular weight of 280.79 g/mol. Its IUPAC name is 3-chloroheptane;hexanedioic acid.

Molecular Properties

Compound Name3-chloroheptane;hexanedioic acid
PubChem CID175529781
Molecular FormulaC13H25ClO4
Molecular Weight280.79 g/mol
Exact Mass280.14
IUPAC Name3-chloroheptane;hexanedioic acid
SMILESCCCCC(Cl)CC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C7H15Cl.C6H10O4/c1-3-5-6-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyQZDIHFHZIFPMLX-UHFFFAOYSA-N
XLogP3.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

21-chlorotricosanoic acid
CID 88635838
15-chlorooctadecanoic acid
CID 101278160
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
hexadecanoic acid;nickel
CID 87149195
hexadecanoic acid;nickel
CID 88843968
icosanoic acid;nickel
CID 88817802
21-hydroxypentacosanoic acid
CID 169277058
7-aminoundecanoic acid
CID 87457372
bis(hexan-2-amine);hexanedioic acid
CID 174667104
cobalt;nickel;octanoic acid
CID 88782516
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783

Frequently Asked Questions

What is the IUPAC name of 3-chloroheptane;hexanedioic acid?
The IUPAC name of 3-chloroheptane;hexanedioic acid (CID 175529781) is 3-chloroheptane;hexanedioic acid.
What is the SMILES notation for 3-chloroheptane;hexanedioic acid?
The canonical SMILES for 3-chloroheptane;hexanedioic acid is CCCCC(Cl)CC.O=C(O)CCCCC(=O)O.
What is the InChIKey of 3-chloroheptane;hexanedioic acid?
The InChIKey is QZDIHFHZIFPMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl.C6H10O4/c1-3-5-6-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h7H,3-6H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-chloroheptane;hexanedioic acid?
3-chloroheptane;hexanedioic acid has a molecular weight of 280.79 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroheptane;hexanedioic acid is sourced from PubChem (CID 175529781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).