butanedioic acid;hydrochloride

C4H7ClO4 — CID 87113713

IUPACbutanedioic acid;hydrochloride
SMILESCl.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.ClH/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H
InChIKeyPQRJKIYUDHXGLQ-UHFFFAOYSA-N
MW154.55 g/mol
LogP0.36
Rot. Bonds3

About butanedioic acid;hydrochloride

butanedioic acid;hydrochloride (PubChem CID 87113713) has the molecular formula C4H7ClO4 and a molecular weight of 154.55 g/mol. Its IUPAC name is butanedioic acid;hydrochloride.

Molecular Properties

Compound Namebutanedioic acid;hydrochloride
PubChem CID87113713
Molecular FormulaC4H7ClO4
Molecular Weight154.55 g/mol
Exact Mass154.00
IUPAC Namebutanedioic acid;hydrochloride
SMILESCl.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.ClH/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H
InChIKeyPQRJKIYUDHXGLQ-UHFFFAOYSA-N
XLogP0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.55
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(butanedioic acid);carbonic acid
CID 159577506
bis(butanedioic acid);silane
CID 173419629
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
bis(butanedioic acid);hydroxylamine
CID 174855273
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;ethene
CID 87532899
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
butanedioic acid;difluoromethane
CID 159584710
azane;butanedioic acid;methanol
CID 131741728
sodium;butanedioic acid;hydride;trihydrate
CID 173259329

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;hydrochloride?
The IUPAC name of butanedioic acid;hydrochloride (CID 87113713) is butanedioic acid;hydrochloride.
What is the SMILES notation for butanedioic acid;hydrochloride?
The canonical SMILES for butanedioic acid;hydrochloride is Cl.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;hydrochloride?
The InChIKey is PQRJKIYUDHXGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.ClH/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H.
What are the key properties of butanedioic acid;hydrochloride?
butanedioic acid;hydrochloride has a molecular weight of 154.55 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;hydrochloride is sourced from PubChem (CID 87113713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).