heptanedioic acid;dihydrochloride

C7H14Cl2O4 — CID 87431923

IUPACheptanedioic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.2ClH/c8-6(9)4-2-1-3-5-7(10)11;;/h1-5H2,(H,8,9)(H,10,11);2*1H
InChIKeySZYHIEOBIXKHEF-UHFFFAOYSA-N
MW233.09 g/mol
LogP1.95
Rot. Bonds6

About heptanedioic acid;dihydrochloride

heptanedioic acid;dihydrochloride (PubChem CID 87431923) has the molecular formula C7H14Cl2O4 and a molecular weight of 233.09 g/mol. Its IUPAC name is heptanedioic acid;dihydrochloride.

Molecular Properties

Compound Nameheptanedioic acid;dihydrochloride
PubChem CID87431923
Molecular FormulaC7H14Cl2O4
Molecular Weight233.09 g/mol
Exact Mass232.03
IUPAC Nameheptanedioic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.2ClH/c8-6(9)4-2-1-3-5-7(10)11;;/h1-5H2,(H,8,9)(H,10,11);2*1H
InChIKeySZYHIEOBIXKHEF-UHFFFAOYSA-N
XLogP1.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694
azane;tridecanedioic acid
CID 174979532

Frequently Asked Questions

What is the IUPAC name of heptanedioic acid;dihydrochloride?
The IUPAC name of heptanedioic acid;dihydrochloride (CID 87431923) is heptanedioic acid;dihydrochloride.
What is the SMILES notation for heptanedioic acid;dihydrochloride?
The canonical SMILES for heptanedioic acid;dihydrochloride is Cl.Cl.O=C(O)CCCCCC(=O)O.
What is the InChIKey of heptanedioic acid;dihydrochloride?
The InChIKey is SZYHIEOBIXKHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.2ClH/c8-6(9)4-2-1-3-5-7(10)11;;/h1-5H2,(H,8,9)(H,10,11);2*1H.
What are the key properties of heptanedioic acid;dihydrochloride?
heptanedioic acid;dihydrochloride has a molecular weight of 233.09 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid;dihydrochloride is sourced from PubChem (CID 87431923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).