methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)

C61H116O6S3 — CID 173455078

IUPACmethyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)
SMILESCCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)OC
InChIInChI=1S/C21H40O2S.2C20H38O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(18-19-24)21(22)23-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22/h10-11,20,24H,3-9,12-19H2,1-2H3;2*9-10,19,23H,2-8,11-18H2,1H3,(H,21,22)
InChIKeyHUNQLANGMYQLOA-UHFFFAOYSA-N
MW1041.79 g/mol
LogP20.05
Rot. Bonds51

About methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)

methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) (PubChem CID 173455078) has the molecular formula C61H116O6S3 and a molecular weight of 1041.79 g/mol. Its IUPAC name is methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid).

Molecular Properties

Compound Namemethyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)
PubChem CID173455078
Molecular FormulaC61H116O6S3
Molecular Weight1041.79 g/mol
Exact Mass1040.79
IUPAC Namemethyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)
SMILESCCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)OC
InChIInChI=1S/C21H40O2S.2C20H38O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(18-19-24)21(22)23-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22/h10-11,20,24H,3-9,12-19H2,1-2H3;2*9-10,19,23H,2-8,11-18H2,1H3,(H,21,22)
InChIKeyHUNQLANGMYQLOA-UHFFFAOYSA-N
XLogP20.05
TPSA100.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.79
LogP ≤ 520.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
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
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
2-(2-sulfanylethyl)icosanoic acid
CID 88820914
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
methyl 2-undecyltridecanoate
CID 176610383
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 175741652

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)?
The IUPAC name of methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) (CID 173455078) is methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid).
What is the SMILES notation for methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)?
The canonical SMILES for methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) is CCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)O.CCCCCCCCC=CCCCCCCC(CCS)C(=O)OC.
What is the InChIKey of methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)?
The InChIKey is HUNQLANGMYQLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S.2C20H38O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(18-19-24)21(22)23-2;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-23)20(21)22/h10-11,20,24H,3-9,12-19H2,1-2H3;2*9-10,19,23H,2-8,11-18H2,1H3,(H,21,22).
What are the key properties of methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid)?
methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) has a molecular weight of 1041.79 g/mol, XLogP of 20.05, 51 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylethyl)octadec-9-enoate;bis(2-(2-sulfanylethyl)octadec-9-enoic acid) is sourced from PubChem (CID 173455078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).