3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid

C22H40O4S — CID 139940819

IUPAC3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
SMILESCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCS
InChIInChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19-21(23)24)22(25)26-17-15-18-27/h14,16,20,27H,2-13,15,17-19H2,1H3,(H,23,24)
InChIKeyWIOVBEDDVZHQQZ-UHFFFAOYSA-N
MW400.63 g/mol
LogP6.20
Rot. Bonds19

About 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid

3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid (PubChem CID 139940819) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid.

Molecular Properties

Compound Name3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
PubChem CID139940819
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
SMILESCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCS
InChIInChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19-21(23)24)22(25)26-17-15-18-27/h14,16,20,27H,2-13,15,17-19H2,1H3,(H,23,24)
InChIKeyWIOVBEDDVZHQQZ-UHFFFAOYSA-N
XLogP6.20
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
CID 53436741
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
3-propan-2-yloxycarbonylpentadec-4-enoic acid
CID 71371130
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
CID 139946963
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid?
The IUPAC name of 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid (CID 139940819) is 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid.
What is the SMILES notation for 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid?
The canonical SMILES for 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid is CCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)OCCCS.
What is the InChIKey of 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid?
The InChIKey is WIOVBEDDVZHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19-21(23)24)22(25)26-17-15-18-27/h14,16,20,27H,2-13,15,17-19H2,1H3,(H,23,24).
What are the key properties of 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid?
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid has a molecular weight of 400.63 g/mol, XLogP of 6.20, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid is sourced from PubChem (CID 139940819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).