3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid

C36H70O4S — CID 54190133

IUPAC3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-34(33-41-32-30-35(37)38)36(39)40-31-28-26-24-22-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyPHXSHBVSGMXCJD-UHFFFAOYSA-N
MW599.02 g/mol
LogP11.93
Rot. Bonds34

About 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid

3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid (PubChem CID 54190133) has the molecular formula C36H70O4S and a molecular weight of 599.02 g/mol. Its IUPAC name is 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid
PubChem CID54190133
Molecular FormulaC36H70O4S
Molecular Weight599.02 g/mol
Exact Mass598.50
IUPAC Name3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-34(33-41-32-30-35(37)38)36(39)40-31-28-26-24-22-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyPHXSHBVSGMXCJD-UHFFFAOYSA-N
XLogP11.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid (CID 54190133) is 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid is CCCCCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid?
The InChIKey is PHXSHBVSGMXCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-34(33-41-32-30-35(37)38)36(39)40-31-28-26-24-22-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38).
What are the key properties of 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid?
3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid has a molecular weight of 599.02 g/mol, XLogP of 11.93, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodecoxycarbonylicosylsulfanyl)propanoic acid is sourced from PubChem (CID 54190133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).