2-butylpropanedioic acid;dihydrochloride

C7H14Cl2O4 — CID 87134690

IUPAC2-butylpropanedioic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C7H12O4.2ClH/c1-2-3-4-5(6(8)9)7(10)11;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H
InChIKeyOYCJHMXAQRKLEH-UHFFFAOYSA-N
MW233.09 g/mol
LogP1.81
Rot. Bonds5

About 2-butylpropanedioic acid;dihydrochloride

2-butylpropanedioic acid;dihydrochloride (PubChem CID 87134690) has the molecular formula C7H14Cl2O4 and a molecular weight of 233.09 g/mol. Its IUPAC name is 2-butylpropanedioic acid;dihydrochloride.

Molecular Properties

Compound Name2-butylpropanedioic acid;dihydrochloride
PubChem CID87134690
Molecular FormulaC7H14Cl2O4
Molecular Weight233.09 g/mol
Exact Mass232.03
IUPAC Name2-butylpropanedioic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C7H12O4.2ClH/c1-2-3-4-5(6(8)9)7(10)11;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H
InChIKeyOYCJHMXAQRKLEH-UHFFFAOYSA-N
XLogP1.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium;2-butylpropanedioic acid;hydride
CID 174337936
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2-carbamoylheptanoic acid;hydrochloride
CID 175556394
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390

Frequently Asked Questions

What is the IUPAC name of 2-butylpropanedioic acid;dihydrochloride?
The IUPAC name of 2-butylpropanedioic acid;dihydrochloride (CID 87134690) is 2-butylpropanedioic acid;dihydrochloride.
What is the SMILES notation for 2-butylpropanedioic acid;dihydrochloride?
The canonical SMILES for 2-butylpropanedioic acid;dihydrochloride is CCCCC(C(=O)O)C(=O)O.Cl.Cl.
What is the InChIKey of 2-butylpropanedioic acid;dihydrochloride?
The InChIKey is OYCJHMXAQRKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.2ClH/c1-2-3-4-5(6(8)9)7(10)11;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11);2*1H.
What are the key properties of 2-butylpropanedioic acid;dihydrochloride?
2-butylpropanedioic acid;dihydrochloride has a molecular weight of 233.09 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpropanedioic acid;dihydrochloride is sourced from PubChem (CID 87134690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).