sulfanyl (Z)-2-ethyloctadec-9-enoate

C20H38O2S — CID 175507443

IUPACsulfanyl (Z)-2-ethyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CC)C(=O)OS
InChIInChI=1S/C20H38O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22-23/h11-12,19,23H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyLUUFBOQLYZOKFE-QXMHVHEDSA-N
MW342.59 g/mol
LogP7.05
Rot. Bonds16

About sulfanyl (Z)-2-ethyloctadec-9-enoate

sulfanyl (Z)-2-ethyloctadec-9-enoate (PubChem CID 175507443) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is sulfanyl (Z)-2-ethyloctadec-9-enoate.

Molecular Properties

Compound Namesulfanyl (Z)-2-ethyloctadec-9-enoate
PubChem CID175507443
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Namesulfanyl (Z)-2-ethyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(CC)C(=O)OS
InChIInChI=1S/C20H38O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22-23/h11-12,19,23H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyLUUFBOQLYZOKFE-QXMHVHEDSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyldocos-13-enamide
CID 173006662
2-ethyloctadec-9-enamide
CID 160810733
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-hexadecylicos-11-enamide
CID 173011844
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
ethyl 2-ethyldocosanoate
CID 175304380

Frequently Asked Questions

What is the IUPAC name of sulfanyl (Z)-2-ethyloctadec-9-enoate?
The IUPAC name of sulfanyl (Z)-2-ethyloctadec-9-enoate (CID 175507443) is sulfanyl (Z)-2-ethyloctadec-9-enoate.
What is the SMILES notation for sulfanyl (Z)-2-ethyloctadec-9-enoate?
The canonical SMILES for sulfanyl (Z)-2-ethyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(CC)C(=O)OS.
What is the InChIKey of sulfanyl (Z)-2-ethyloctadec-9-enoate?
The InChIKey is LUUFBOQLYZOKFE-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H38O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22-23/h11-12,19,23H,3-10,13-18H2,1-2H3/b12-11-.
What are the key properties of sulfanyl (Z)-2-ethyloctadec-9-enoate?
sulfanyl (Z)-2-ethyloctadec-9-enoate has a molecular weight of 342.59 g/mol, XLogP of 7.05, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (Z)-2-ethyloctadec-9-enoate is sourced from PubChem (CID 175507443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).