3-octadecoxycarbothioylpentanedioic acid

C24H44O5S — CID 156772068

IUPAC3-octadecoxycarbothioylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=S)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(30)21(19-22(25)26)20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyOSDOKBPKUKQPRH-UHFFFAOYSA-N
MW444.68 g/mol
LogP7.16
Rot. Bonds22

About 3-octadecoxycarbothioylpentanedioic acid

3-octadecoxycarbothioylpentanedioic acid (PubChem CID 156772068) has the molecular formula C24H44O5S and a molecular weight of 444.68 g/mol. Its IUPAC name is 3-octadecoxycarbothioylpentanedioic acid.

Molecular Properties

Compound Name3-octadecoxycarbothioylpentanedioic acid
PubChem CID156772068
Molecular FormulaC24H44O5S
Molecular Weight444.68 g/mol
Exact Mass444.29
IUPAC Name3-octadecoxycarbothioylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=S)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(30)21(19-22(25)26)20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyOSDOKBPKUKQPRH-UHFFFAOYSA-N
XLogP7.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
CID 88605693
4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
CID 88519335
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
O-dodecyl 2-hydroxypropanethioate
CID 88776030
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 175715553
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxycarbothioylpentanedioic acid?
The IUPAC name of 3-octadecoxycarbothioylpentanedioic acid (CID 156772068) is 3-octadecoxycarbothioylpentanedioic acid.
What is the SMILES notation for 3-octadecoxycarbothioylpentanedioic acid?
The canonical SMILES for 3-octadecoxycarbothioylpentanedioic acid is CCCCCCCCCCCCCCCCCCOC(=S)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-octadecoxycarbothioylpentanedioic acid?
The InChIKey is OSDOKBPKUKQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(30)21(19-22(25)26)20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-octadecoxycarbothioylpentanedioic acid?
3-octadecoxycarbothioylpentanedioic acid has a molecular weight of 444.68 g/mol, XLogP of 7.16, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxycarbothioylpentanedioic acid is sourced from PubChem (CID 156772068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).