sodium (Z)-2-hexadecyloctadec-9-enoate

C34H65NaO2 — CID 174999007

IUPACsodium (Z)-2-hexadecyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C34H66O2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17,19,33H,3-16,18,20-32H2,1-2H3,(H,35,36);/q;+1/p-1/b19-17-;
InChIKeyWCHRGOBLBMYYCY-HGMLFDQWSA-M
MW528.88 g/mol
LogP7.88
Rot. Bonds30

About sodium (Z)-2-hexadecyloctadec-9-enoate

sodium (Z)-2-hexadecyloctadec-9-enoate (PubChem CID 174999007) has the molecular formula C34H65NaO2 and a molecular weight of 528.88 g/mol. Its IUPAC name is sodium (Z)-2-hexadecyloctadec-9-enoate.

Molecular Properties

Compound Namesodium (Z)-2-hexadecyloctadec-9-enoate
PubChem CID174999007
Molecular FormulaC34H65NaO2
Molecular Weight528.88 g/mol
Exact Mass528.49
IUPAC Namesodium (Z)-2-hexadecyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C34H66O2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17,19,33H,3-16,18,20-32H2,1-2H3,(H,35,36);/q;+1/p-1/b19-17-;
InChIKeyWCHRGOBLBMYYCY-HGMLFDQWSA-M
XLogP7.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
CID 87091618
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
magnesium bis(2-propyldodecanoate)
CID 21393972
aluminum tris((Z)-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate)
CID 162133820
2-hexadecylicos-11-enamide
CID 173011844
bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
CID 160809655
potassium (E)-3-carboxytricos-12-enoate
CID 101278039

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-hexadecyloctadec-9-enoate?
The IUPAC name of sodium (Z)-2-hexadecyloctadec-9-enoate (CID 174999007) is sodium (Z)-2-hexadecyloctadec-9-enoate.
What is the SMILES notation for sodium (Z)-2-hexadecyloctadec-9-enoate?
The canonical SMILES for sodium (Z)-2-hexadecyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-2-hexadecyloctadec-9-enoate?
The InChIKey is WCHRGOBLBMYYCY-HGMLFDQWSA-M. The full InChI is InChI=1S/C34H66O2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17,19,33H,3-16,18,20-32H2,1-2H3,(H,35,36);/q;+1/p-1/b19-17-;.
What are the key properties of sodium (Z)-2-hexadecyloctadec-9-enoate?
sodium (Z)-2-hexadecyloctadec-9-enoate has a molecular weight of 528.88 g/mol, XLogP of 7.88, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-hexadecyloctadec-9-enoate is sourced from PubChem (CID 174999007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).