5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid

C40H78O7S2 — CID 22908222

IUPAC5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
SMILESCCCCC(CC)CCCCCSC(CCOCCOCCOCCC(SCCCCCC(CC)CCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-11-19-35(9-3)21-15-13-17-31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-18-14-16-22-36(10-4)20-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyJIEUHHVHFANNSA-UHFFFAOYSA-N
MW735.19 g/mol
LogP11.02
Rot. Bonds38

About 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid

5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid (PubChem CID 22908222) has the molecular formula C40H78O7S2 and a molecular weight of 735.19 g/mol. Its IUPAC name is 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
PubChem CID22908222
Molecular FormulaC40H78O7S2
Molecular Weight735.19 g/mol
Exact Mass734.52
IUPAC Name5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
SMILESCCCCC(CC)CCCCCSC(CCOCCOCCOCCC(SCCCCCC(CC)CCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-11-19-35(9-3)21-15-13-17-31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-18-14-16-22-36(10-4)20-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyJIEUHHVHFANNSA-UHFFFAOYSA-N
XLogP11.02
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-Carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
CID 20562151
5-[2-[2-(4-Carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
CID 22908219
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-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid?
The IUPAC name of 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid (CID 22908222) is 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid?
The canonical SMILES for 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid is CCCCC(CC)CCCCCSC(CCOCCOCCOCCC(SCCCCCC(CC)CCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid?
The InChIKey is JIEUHHVHFANNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S2/c1-7-11-19-35(9-3)21-15-13-17-31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-18-14-16-22-36(10-4)20-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44).
What are the key properties of 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid?
5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid has a molecular weight of 735.19 g/mol, XLogP of 11.02, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid is sourced from PubChem (CID 22908222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).