pent-2-enoic acid;hydrochloride

C5H9ClO2 — CID 156883966

IUPACpent-2-enoic acid;hydrochloride
SMILESCCC=CC(=O)O.Cl
InChIInChI=1S/C5H8O2.ClH/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);1H
InChIKeyZPDAMJUVFAXDKE-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.46
Rot. Bonds2

About pent-2-enoic acid;hydrochloride

pent-2-enoic acid;hydrochloride (PubChem CID 156883966) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is pent-2-enoic acid;hydrochloride.

Molecular Properties

Compound Namepent-2-enoic acid;hydrochloride
PubChem CID156883966
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Namepent-2-enoic acid;hydrochloride
SMILESCCC=CC(=O)O.Cl
InChIInChI=1S/C5H8O2.ClH/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);1H
InChIKeyZPDAMJUVFAXDKE-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-pent-2-enoic acid
CID 638122
acetic acid;(Z)-hex-3-ene
CID 87142970
undeca-2,8-dienoic acid
CID 86068100
(E)-hex-2-enoic acid
CID 5282707
(E)-pent-2-enoic acid;pent-4-enoic acid
CID 118691539
icosa-2,17-dienoic acid
CID 173056389
docosakis(hex-2-enoic acid);phosphane
CID 174896095
hepta-2,5-dienedioic acid
CID 74058962
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
(10Z,13E,16Z,19Z)-docosa-2,10,13,16,19-pentaenoic acid
CID 122652097
deca-2,4,7-trienoic acid
CID 54400863
octadec-2-enoic acid;hydrochloride
CID 175477245

Frequently Asked Questions

What is the IUPAC name of pent-2-enoic acid;hydrochloride?
The IUPAC name of pent-2-enoic acid;hydrochloride (CID 156883966) is pent-2-enoic acid;hydrochloride.
What is the SMILES notation for pent-2-enoic acid;hydrochloride?
The canonical SMILES for pent-2-enoic acid;hydrochloride is CCC=CC(=O)O.Cl.
What is the InChIKey of pent-2-enoic acid;hydrochloride?
The InChIKey is ZPDAMJUVFAXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.ClH/c1-2-3-4-5(6)7;/h3-4H,2H2,1H3,(H,6,7);1H.
What are the key properties of pent-2-enoic acid;hydrochloride?
pent-2-enoic acid;hydrochloride has a molecular weight of 136.58 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enoic acid;hydrochloride is sourced from PubChem (CID 156883966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).