(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid

C20H36O4S — CID 88647588

IUPAC(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(CCC(=O)O)SCC(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15-16-19(21)22)25-17-20(23)24/h13-14,18H,2-12,15-17H2,1H3,(H,21,22)(H,23,24)/b14-13-
InChIKeyCTLOKGDVGKDQEM-YPKPFQOOSA-N
MW372.57 g/mol
LogP5.90
Rot. Bonds18

About (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid

(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid (PubChem CID 88647588) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid.

Molecular Properties

Compound Name(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
PubChem CID88647588
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Name(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(CCC(=O)O)SCC(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15-16-19(21)22)25-17-20(23)24/h13-14,18H,2-12,15-17H2,1H3,(H,21,22)(H,23,24)/b14-13-
InChIKeyCTLOKGDVGKDQEM-YPKPFQOOSA-N
XLogP5.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
CID 54033816
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid
CID 54423641
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
9-methylnonadec-10-enoic acid
CID 57288184
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid?
The IUPAC name of (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid (CID 88647588) is (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid.
What is the SMILES notation for (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid?
The canonical SMILES for (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid is CCCCCCCCCCCC/C=C\C(CCC(=O)O)SCC(=O)O.
What is the InChIKey of (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid?
The InChIKey is CTLOKGDVGKDQEM-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15-16-19(21)22)25-17-20(23)24/h13-14,18H,2-12,15-17H2,1H3,(H,21,22)(H,23,24)/b14-13-.
What are the key properties of (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid?
(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid has a molecular weight of 372.57 g/mol, XLogP of 5.90, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid is sourced from PubChem (CID 88647588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).