2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate

C38H70O4S — CID 141457182

IUPAC2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCCC1SC1CCCCCCCC
InChIInChI=1S/C38H70O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-37(39)41-33-34-42-38(40)32-28-24-20-22-26-30-36-35(43-36)29-25-21-10-8-6-4-2/h14-15,35-36H,3-13,16-34H2,1-2H3/b15-14-
InChIKeyNUWKXYZVXFJJBZ-PFONDFGASA-N
MW623.04 g/mol
LogP12.08
Rot. Bonds33

About 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate

2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate (PubChem CID 141457182) has the molecular formula C38H70O4S and a molecular weight of 623.04 g/mol. Its IUPAC name is 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate
PubChem CID141457182
Molecular FormulaC38H70O4S
Molecular Weight623.04 g/mol
Exact Mass622.50
IUPAC Name2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCCC1SC1CCCCCCCC
InChIInChI=1S/C38H70O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-37(39)41-33-34-42-38(40)32-28-24-20-22-26-30-36-35(43-36)29-25-21-10-8-6-4-2/h14-15,35-36H,3-13,16-34H2,1-2H3/b15-14-
InChIKeyNUWKXYZVXFJJBZ-PFONDFGASA-N
XLogP12.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.04
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate (CID 141457182) is 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCCC1SC1CCCCCCCC.
What is the InChIKey of 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate?
The InChIKey is NUWKXYZVXFJJBZ-PFONDFGASA-N. The full InChI is InChI=1S/C38H70O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-37(39)41-33-34-42-38(40)32-28-24-20-22-26-30-36-35(43-36)29-25-21-10-8-6-4-2/h14-15,35-36H,3-13,16-34H2,1-2H3/b15-14-.
What are the key properties of 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate?
2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate has a molecular weight of 623.04 g/mol, XLogP of 12.08, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-octylthiiran-2-yl)octanoyloxy]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 141457182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).