hept-4-enoic acid;hydrochloride

C7H13ClO2 — CID 143782457

IUPAChept-4-enoic acid;hydrochloride
SMILESCCC=CCCC(=O)O.Cl
InChIInChI=1S/C7H12O2.ClH/c1-2-3-4-5-6-7(8)9;/h3-4H,2,5-6H2,1H3,(H,8,9);1H
InChIKeyVLFIFNJUJDSQDP-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.24
Rot. Bonds4

About hept-4-enoic acid;hydrochloride

hept-4-enoic acid;hydrochloride (PubChem CID 143782457) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is hept-4-enoic acid;hydrochloride.

Molecular Properties

Compound Namehept-4-enoic acid;hydrochloride
PubChem CID143782457
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Namehept-4-enoic acid;hydrochloride
SMILESCCC=CCCC(=O)O.Cl
InChIInChI=1S/C7H12O2.ClH/c1-2-3-4-5-6-7(8)9;/h3-4H,2,5-6H2,1H3,(H,8,9);1H
InChIKeyVLFIFNJUJDSQDP-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
(4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid
CID 131751278
icosa-4,11,17-trienoic acid
CID 159256769
(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoic acid
CID 5282849

Frequently Asked Questions

What is the IUPAC name of hept-4-enoic acid;hydrochloride?
The IUPAC name of hept-4-enoic acid;hydrochloride (CID 143782457) is hept-4-enoic acid;hydrochloride.
What is the SMILES notation for hept-4-enoic acid;hydrochloride?
The canonical SMILES for hept-4-enoic acid;hydrochloride is CCC=CCCC(=O)O.Cl.
What is the InChIKey of hept-4-enoic acid;hydrochloride?
The InChIKey is VLFIFNJUJDSQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.ClH/c1-2-3-4-5-6-7(8)9;/h3-4H,2,5-6H2,1H3,(H,8,9);1H.
What are the key properties of hept-4-enoic acid;hydrochloride?
hept-4-enoic acid;hydrochloride has a molecular weight of 164.63 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-4-enoic acid;hydrochloride is sourced from PubChem (CID 143782457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).