cyclohexane-1,3-dicarboxylic acid;hydrochloride

C8H13ClO4 — CID 66831314

IUPACcyclohexane-1,3-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C8H12O4.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);1H
InChIKeyONQCASOAGUJKPE-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.38
Rot. Bonds2

About cyclohexane-1,3-dicarboxylic acid;hydrochloride

cyclohexane-1,3-dicarboxylic acid;hydrochloride (PubChem CID 66831314) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is cyclohexane-1,3-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Namecyclohexane-1,3-dicarboxylic acid;hydrochloride
PubChem CID66831314
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Namecyclohexane-1,3-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C8H12O4.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);1H
InChIKeyONQCASOAGUJKPE-UHFFFAOYSA-N
XLogP1.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
CID 131191694
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 139534269
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
cyclopentanecarboxylic acid
CID 18840
3-bromocyclohexane-1-carboxylic acid;indigane
CID 173230710

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dicarboxylic acid;hydrochloride?
The IUPAC name of cyclohexane-1,3-dicarboxylic acid;hydrochloride (CID 66831314) is cyclohexane-1,3-dicarboxylic acid;hydrochloride.
What is the SMILES notation for cyclohexane-1,3-dicarboxylic acid;hydrochloride?
The canonical SMILES for cyclohexane-1,3-dicarboxylic acid;hydrochloride is Cl.O=C(O)C1CCCC(C(=O)O)C1.
What is the InChIKey of cyclohexane-1,3-dicarboxylic acid;hydrochloride?
The InChIKey is ONQCASOAGUJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.ClH/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h5-6H,1-4H2,(H,9,10)(H,11,12);1H.
What are the key properties of cyclohexane-1,3-dicarboxylic acid;hydrochloride?
cyclohexane-1,3-dicarboxylic acid;hydrochloride has a molecular weight of 208.64 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 66831314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).