4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol

C23H46O5S2 — CID 175600425

IUPAC4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol
SMILESCCCCCCCC(O)CCCCCCC.O=C(O)CCCSSCCCC(=O)O
InChIInChI=1S/C15H32O.C8H14O4S2/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2;9-7(10)3-1-5-13-14-6-2-4-8(11)12/h15-16H,3-14H2,1-2H3;1-6H2,(H,9,10)(H,11,12)
InChIKeyOKINLVFNJKQNOJ-UHFFFAOYSA-N
MW466.75 g/mol
LogP7.17
Rot. Bonds21

About 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol

4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol (PubChem CID 175600425) has the molecular formula C23H46O5S2 and a molecular weight of 466.75 g/mol. Its IUPAC name is 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol.

Molecular Properties

Compound Name4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol
PubChem CID175600425
Molecular FormulaC23H46O5S2
Molecular Weight466.75 g/mol
Exact Mass466.28
IUPAC Name4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol
SMILESCCCCCCCC(O)CCCCCCC.O=C(O)CCCSSCCCC(=O)O
InChIInChI=1S/C15H32O.C8H14O4S2/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2;9-7(10)3-1-5-13-14-6-2-4-8(11)12/h15-16H,3-14H2,1-2H3;1-6H2,(H,9,10)(H,11,12)
InChIKeyOKINLVFNJKQNOJ-UHFFFAOYSA-N
XLogP7.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
5-hydroxyhexadecanoic acid
CID 5312761
pentanoic acid;tetracosan-11-ol
CID 175196801
(7S)-7-hydroxyoctadecanoic acid
CID 162672751

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol?
The IUPAC name of 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol (CID 175600425) is 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol.
What is the SMILES notation for 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol?
The canonical SMILES for 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol is CCCCCCCC(O)CCCCCCC.O=C(O)CCCSSCCCC(=O)O.
What is the InChIKey of 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol?
The InChIKey is OKINLVFNJKQNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O.C8H14O4S2/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2;9-7(10)3-1-5-13-14-6-2-4-8(11)12/h15-16H,3-14H2,1-2H3;1-6H2,(H,9,10)(H,11,12).
What are the key properties of 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol?
4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol has a molecular weight of 466.75 g/mol, XLogP of 7.17, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyldisulfanyl)butanoic acid;pentadecan-8-ol is sourced from PubChem (CID 175600425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).