3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid

C25H40O4S — CID 56608272

IUPAC3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)CCSCCC(=O)O)c1ccccc1
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22-15-12-11-13-16-22)29-25(28)19-21-30-20-18-24(26)27/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,26,27)
InChIKeyRJYBKMJRTQTMJM-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.18
Rot. Bonds19

About 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid

3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid (PubChem CID 56608272) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
PubChem CID56608272
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Name3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)CCSCCC(=O)O)c1ccccc1
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22-15-12-11-13-16-22)29-25(28)19-21-30-20-18-24(26)27/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,26,27)
InChIKeyRJYBKMJRTQTMJM-UHFFFAOYSA-N
XLogP7.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.18
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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Related Compounds

bis(1-phenyloctyl) carbonate
CID 67179048
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylhexyl benzoate
CID 57263824
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyloctyl propyl carbonate
CID 67180869
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
11-phenyloctadecanoic acid
CID 101320092

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid (CID 56608272) is 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid is CCCCCCCCCCCCC(OC(=O)CCSCCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid?
The InChIKey is RJYBKMJRTQTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22-15-12-11-13-16-22)29-25(28)19-21-30-20-18-24(26)27/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,26,27).
What are the key properties of 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid?
3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid has a molecular weight of 436.66 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(1-phenyltridecoxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 56608272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).