octadec-2-enoic acid;hydrochloride

C18H35ClO2 — CID 175477245

IUPACoctadec-2-enoic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCC=CC(=O)O.Cl
InChIInChI=1S/C18H34O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h16-17H,2-15H2,1H3,(H,19,20);1H
InChIKeyLFCKIJCOJAQYNT-UHFFFAOYSA-N
MW318.93 g/mol
LogP6.53
Rot. Bonds15

About octadec-2-enoic acid;hydrochloride

octadec-2-enoic acid;hydrochloride (PubChem CID 175477245) has the molecular formula C18H35ClO2 and a molecular weight of 318.93 g/mol. Its IUPAC name is octadec-2-enoic acid;hydrochloride.

Molecular Properties

Compound Nameoctadec-2-enoic acid;hydrochloride
PubChem CID175477245
Molecular FormulaC18H35ClO2
Molecular Weight318.93 g/mol
Exact Mass318.23
IUPAC Nameoctadec-2-enoic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCC=CC(=O)O.Cl
InChIInChI=1S/C18H34O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h16-17H,2-15H2,1H3,(H,19,20);1H
InChIKeyLFCKIJCOJAQYNT-UHFFFAOYSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

undec-2-enoic acid
CID 519180
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417
octadeca-2,11,13-trienoic acid
CID 173322272
CID 158204021
CID 158204021
10-methylheptadec-2-enoic acid
CID 176885853

Frequently Asked Questions

What is the IUPAC name of octadec-2-enoic acid;hydrochloride?
The IUPAC name of octadec-2-enoic acid;hydrochloride (CID 175477245) is octadec-2-enoic acid;hydrochloride.
What is the SMILES notation for octadec-2-enoic acid;hydrochloride?
The canonical SMILES for octadec-2-enoic acid;hydrochloride is CCCCCCCCCCCCCCCC=CC(=O)O.Cl.
What is the InChIKey of octadec-2-enoic acid;hydrochloride?
The InChIKey is LFCKIJCOJAQYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h16-17H,2-15H2,1H3,(H,19,20);1H.
What are the key properties of octadec-2-enoic acid;hydrochloride?
octadec-2-enoic acid;hydrochloride has a molecular weight of 318.93 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-2-enoic acid;hydrochloride is sourced from PubChem (CID 175477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).