5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid

C38H74O6S2 — CID 20562151

IUPAC5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCCCSC(CCOCCOCCC(SCCCCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C38H74O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-45-35(33(3)37(39)40)25-27-43-29-30-44-28-26-36(34(4)38(41)42)46-32-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyHPSUUTCBGDHCCS-UHFFFAOYSA-N
MW691.14 g/mol
LogP11.29
Rot. Bonds37

About 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid

5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid (PubChem CID 20562151) has the molecular formula C38H74O6S2 and a molecular weight of 691.14 g/mol. Its IUPAC name is 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
PubChem CID20562151
Molecular FormulaC38H74O6S2
Molecular Weight691.14 g/mol
Exact Mass690.49
IUPAC Name5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCCCSC(CCOCCOCCC(SCCCCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C38H74O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-45-35(33(3)37(39)40)25-27-43-29-30-44-28-26-36(34(4)38(41)42)46-32-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyHPSUUTCBGDHCCS-UHFFFAOYSA-N
XLogP11.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(4-Carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
CID 19907788
5-[2-[2-(4-Carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
CID 22908219
5-[2-[2-[4-Carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908222
5-(4-Carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
CID 22908245
5-[4-Carboxy-3-(2-ethyldecylsulfanyl)pentoxy]-3-(2-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908247
5-[4-Carboxy-3-(6-ethyldecylsulfanyl)pentoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908248
5-[2-[2-[4-Carboxy-3-(2-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(2-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908249
3-(2-Butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid
CID 22908251
3-(3-Butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
CID 22908269
3-(4-Butyloctylsulfanyl)-5-[3-(4-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
CID 22908270
5-[2-[2-[4-Carboxy-3-(5-propylnonylsulfanyl)pentoxy]ethoxy]ethoxy]-2-methyl-3-(5-propylnonylsulfanyl)pentanoic acid
CID 22908272
3-(2-Butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
CID 22908279

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?
The IUPAC name of 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid (CID 20562151) is 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?
The canonical SMILES for 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid is CCCCCCCCCCCCSC(CCOCCOCCC(SCCCCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?
The InChIKey is HPSUUTCBGDHCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O6S2/c1-5-7-9-11-13-15-17-19-21-23-31-45-35(33(3)37(39)40)25-27-43-29-30-44-28-26-36(34(4)38(41)42)46-32-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3,(H,39,40)(H,41,42).
What are the key properties of 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?
5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid has a molecular weight of 691.14 g/mol, XLogP of 11.29, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 20562151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).