2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid

C29H48O4S3 — CID 91502438

IUPAC2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid
SMILESCCCCCCCCCCC#CCSC(C(=O)O)C(SCC#CCSCCCCCCCC)C(=O)O
InChIInChI=1S/C29H48O4S3/c1-3-5-7-9-11-12-13-14-15-17-19-24-35-26(28(30)31)27(29(32)33)36-25-21-20-23-34-22-18-16-10-8-6-4-2/h26-27H,3-16,18,22-25H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyAKQNFMPKEWKFRD-UHFFFAOYSA-N
MW556.90 g/mol
LogP7.99
Rot. Bonds23

About 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid

2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid (PubChem CID 91502438) has the molecular formula C29H48O4S3 and a molecular weight of 556.90 g/mol. Its IUPAC name is 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid.

Molecular Properties

Compound Name2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid
PubChem CID91502438
Molecular FormulaC29H48O4S3
Molecular Weight556.90 g/mol
Exact Mass556.27
IUPAC Name2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid
SMILESCCCCCCCCCCC#CCSC(C(=O)O)C(SCC#CCSCCCCCCCC)C(=O)O
InChIInChI=1S/C29H48O4S3/c1-3-5-7-9-11-12-13-14-15-17-19-24-35-26(28(30)31)27(29(32)33)36-25-21-20-23-34-22-18-16-10-8-6-4-2/h26-27H,3-16,18,22-25H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyAKQNFMPKEWKFRD-UHFFFAOYSA-N
XLogP7.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.90
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;tetradec-7-yne
CID 90353944
octadeca-4,8-diynoic acid
CID 5312650
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
henicos-8-yne
CID 22224321
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
carbonic acid;non-3-yne
CID 87169900
1-but-2-ynylsulfanylpentane
CID 131084294
2-undecylsulfanylbutanoic acid
CID 175534549
icosa-3,7-diynoic acid
CID 164519599

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid?
The IUPAC name of 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid (CID 91502438) is 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid.
What is the SMILES notation for 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid?
The canonical SMILES for 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid is CCCCCCCCCCC#CCSC(C(=O)O)C(SCC#CCSCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid?
The InChIKey is AKQNFMPKEWKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4S3/c1-3-5-7-9-11-12-13-14-15-17-19-24-35-26(28(30)31)27(29(32)33)36-25-21-20-23-34-22-18-16-10-8-6-4-2/h26-27H,3-16,18,22-25H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid?
2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid has a molecular weight of 556.90 g/mol, XLogP of 7.99, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylsulfanylbut-2-ynylsulfanyl)-3-tridec-2-ynylsulfanylbutanedioic acid is sourced from PubChem (CID 91502438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).