hexanoic acid;hydrochloride

C6H13ClO2 — CID 87136893

IUPAChexanoic acid;hydrochloride
SMILESCCCCCC(=O)O.Cl
InChIInChI=1S/C6H12O2.ClH/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H
InChIKeyWMCFGPHWGVXGOY-UHFFFAOYSA-N
MW152.62 g/mol
LogP2.07
Rot. Bonds4

About hexanoic acid;hydrochloride

hexanoic acid;hydrochloride (PubChem CID 87136893) has the molecular formula C6H13ClO2 and a molecular weight of 152.62 g/mol. Its IUPAC name is hexanoic acid;hydrochloride.

Molecular Properties

Compound Namehexanoic acid;hydrochloride
PubChem CID87136893
Molecular FormulaC6H13ClO2
Molecular Weight152.62 g/mol
Exact Mass152.06
IUPAC Namehexanoic acid;hydrochloride
SMILESCCCCCC(=O)O.Cl
InChIInChI=1S/C6H12O2.ClH/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H
InChIKeyWMCFGPHWGVXGOY-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464
hexadecanoic acid;molecular hydrogen;hydrochloride
CID 173258662
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;hydrochloride?
The IUPAC name of hexanoic acid;hydrochloride (CID 87136893) is hexanoic acid;hydrochloride.
What is the SMILES notation for hexanoic acid;hydrochloride?
The canonical SMILES for hexanoic acid;hydrochloride is CCCCCC(=O)O.Cl.
What is the InChIKey of hexanoic acid;hydrochloride?
The InChIKey is WMCFGPHWGVXGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.ClH/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);1H.
What are the key properties of hexanoic acid;hydrochloride?
hexanoic acid;hydrochloride has a molecular weight of 152.62 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;hydrochloride is sourced from PubChem (CID 87136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).