2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate

C29H52O4S2 — CID 91248602

IUPAC2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC
InChIInChI=1S/C29H52O4S2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)33-24-26(35-29(32)22-6-3)25-34-28(31)21-5-2/h13-14,26H,4-12,15-25H2,1-3H3
InChIKeyIQOPYIVVMBTJIH-UHFFFAOYSA-N
MW528.87 g/mol
LogP9.06
Rot. Bonds24

About 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate

2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate (PubChem CID 91248602) has the molecular formula C29H52O4S2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate.

Molecular Properties

Compound Name2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate
PubChem CID91248602
Molecular FormulaC29H52O4S2
Molecular Weight528.87 g/mol
Exact Mass528.33
IUPAC Name2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC
InChIInChI=1S/C29H52O4S2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)33-24-26(35-29(32)22-6-3)25-34-28(31)21-5-2/h13-14,26H,4-12,15-25H2,1-3H3
InChIKeyIQOPYIVVMBTJIH-UHFFFAOYSA-N
XLogP9.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mercaptoethyl oleate
CID 6436848
9-Octadecenoic acid (9Z)-, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester
CID 6436670
(Dimethylstannylene)bis(thioethylene) dioleate
CID 9576106
Butyltintris(2-oleyoyloxyethylmercaptide)
CID 6437105
9,12-Octadecadienoic acid (9Z,12Z)-, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester
CID 6437700
9-Octadecenoic acid (9Z)-, 1,1'-[(dibutylstannylene)bis(thio-2,1-ethanediyl)] ester
CID 9576262
9,12-Octadecadienoic acid (9Z,12Z)-, 1,1'-[(dimethylstannylene)bis(thio-2,1-ethanediyl)] ester
CID 9576294
4-(3-Tetradeca-1,3,5,8-tetraenyl-thiiranyl)-butyric acid methyl ester
CID 44378349
Octadec-9-enyl 3-(3-octadec-9-enoxy-3-oxopropyl)sulfanylpropanoate
CID 86919
Trioleoylthioglycerol
CID 6443607
Dioleyl thiodipropionate
CID 6436467
9,12-Octadecadienoic acid (9Z,12Z)-, 2-mercaptoethyl ester
CID 6437031

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate?
The IUPAC name of 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate (CID 91248602) is 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate.
What is the SMILES notation for 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate?
The canonical SMILES for 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC.
What is the InChIKey of 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate?
The InChIKey is IQOPYIVVMBTJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4S2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(30)33-24-26(35-29(32)22-6-3)25-34-28(31)21-5-2/h13-14,26H,4-12,15-25H2,1-3H3.
What are the key properties of 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate?
2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate has a molecular weight of 528.87 g/mol, XLogP of 9.06, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butanoylsulfanyl)propyl octadec-9-enoate is sourced from PubChem (CID 91248602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).