7-(6-carboxyhexylsulfanyl)heptanoic acid

C14H26O4S — CID 57260380

IUPAC7-(6-carboxyhexylsulfanyl)heptanoic acid
SMILESO=C(O)CCCCCCSCCCCCCC(=O)O
InChIInChI=1S/C14H26O4S/c15-13(16)9-5-1-3-7-11-19-12-8-4-2-6-10-14(17)18/h1-12H2,(H,15,16)(H,17,18)
InChIKeyMBZFAHULVKZLDP-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.79
Rot. Bonds14

About 7-(6-carboxyhexylsulfanyl)heptanoic acid

7-(6-carboxyhexylsulfanyl)heptanoic acid (PubChem CID 57260380) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 7-(6-carboxyhexylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name7-(6-carboxyhexylsulfanyl)heptanoic acid
PubChem CID57260380
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name7-(6-carboxyhexylsulfanyl)heptanoic acid
SMILESO=C(O)CCCCCCSCCCCCCC(=O)O
InChIInChI=1S/C14H26O4S/c15-13(16)9-5-1-3-7-11-19-12-8-4-2-6-10-14(17)18/h1-12H2,(H,15,16)(H,17,18)
InChIKeyMBZFAHULVKZLDP-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(6-carboxyhexylsulfanyl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(6-carboxyhexylsulfanyl)heptanoic acid?
The IUPAC name of 7-(6-carboxyhexylsulfanyl)heptanoic acid (CID 57260380) is 7-(6-carboxyhexylsulfanyl)heptanoic acid.
What is the SMILES notation for 7-(6-carboxyhexylsulfanyl)heptanoic acid?
The canonical SMILES for 7-(6-carboxyhexylsulfanyl)heptanoic acid is O=C(O)CCCCCCSCCCCCCC(=O)O.
What is the InChIKey of 7-(6-carboxyhexylsulfanyl)heptanoic acid?
The InChIKey is MBZFAHULVKZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c15-13(16)9-5-1-3-7-11-19-12-8-4-2-6-10-14(17)18/h1-12H2,(H,15,16)(H,17,18).
What are the key properties of 7-(6-carboxyhexylsulfanyl)heptanoic acid?
7-(6-carboxyhexylsulfanyl)heptanoic acid has a molecular weight of 290.42 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-carboxyhexylsulfanyl)heptanoic acid is sourced from PubChem (CID 57260380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).