3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)

C41H74O5S2 — CID 19981466

IUPAC3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
SMILESCCCCCCCCCCCCC(CCC(=O)CCC(=O)CCC(=O)CCC(CCCCCCCCCCCC)CC(=O)S)CC(=O)S
InChIInChI=1S/C41H74O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-35(33-40(45)47)25-27-37(42)29-31-39(44)32-30-38(43)28-26-36(34-41(46)48)24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyMIIWVHWSZCDCCM-UHFFFAOYSA-N
MW711.17 g/mol
LogP12.36
Rot. Bonds38

About 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)

3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid) (PubChem CID 19981466) has the molecular formula C41H74O5S2 and a molecular weight of 711.17 g/mol. Its IUPAC name is 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid).

Molecular Properties

Compound Name3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
PubChem CID19981466
Molecular FormulaC41H74O5S2
Molecular Weight711.17 g/mol
Exact Mass710.50
IUPAC Name3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
SMILESCCCCCCCCCCCCC(CCC(=O)CCC(=O)CCC(=O)CCC(CCCCCCCCCCCC)CC(=O)S)CC(=O)S
InChIInChI=1S/C41H74O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-35(33-40(45)47)25-27-37(42)29-31-39(44)32-30-38(43)28-26-36(34-41(46)48)24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,45,47)(H,46,48)
InChIKeyMIIWVHWSZCDCCM-UHFFFAOYSA-N
XLogP12.36
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 140659228
5-butyl-12-propylheptadecan-8-one
CID 91303627
4-ethylnonanethioic S-acid
CID 57093694
9-(bromomethyl)pentacosan-7-one
CID 57284999
4-hexyldecanamide
CID 129239397
3-tetradecyloctadecanoic acid
CID 18954670
1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
CID 156876103
3-tetradecylheptadecanamide
CID 89491134
35-methylhexatriacontan-18-one
CID 154265958
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
2-methyltetradecan-5-one
CID 19931308
4-decyl-11-pentylnonadecanoic acid
CID 57279723

Frequently Asked Questions

What is the IUPAC name of 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)?
The IUPAC name of 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid) (CID 19981466) is 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid).
What is the SMILES notation for 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)?
The canonical SMILES for 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid) is CCCCCCCCCCCCC(CCC(=O)CCC(=O)CCC(=O)CCC(CCCCCCCCCCCC)CC(=O)S)CC(=O)S.
What is the InChIKey of 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)?
The InChIKey is MIIWVHWSZCDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O5S2/c1-3-5-7-9-11-13-15-17-19-21-23-35(33-40(45)47)25-27-37(42)29-31-39(44)32-30-38(43)28-26-36(34-41(46)48)24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H,45,47)(H,46,48).
What are the key properties of 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)?
3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid) has a molecular weight of 711.17 g/mol, XLogP of 12.36, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid) is sourced from PubChem (CID 19981466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).