5-dodecoxycarbonylthiepane-4-carboxylic acid

C20H36O4S — CID 67820778

IUPAC5-dodecoxycarbonylthiepane-4-carboxylic acid
SMILESCCCCCCCCCCCCOC(=O)C1CCSCCC1C(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(23)18-13-16-25-15-12-17(18)19(21)22/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeyPEVHYODHBPDXAH-UHFFFAOYSA-N
MW372.57 g/mol
LogP5.29
Rot. Bonds13

About 5-dodecoxycarbonylthiepane-4-carboxylic acid

5-dodecoxycarbonylthiepane-4-carboxylic acid (PubChem CID 67820778) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is 5-dodecoxycarbonylthiepane-4-carboxylic acid.

Molecular Properties

Compound Name5-dodecoxycarbonylthiepane-4-carboxylic acid
PubChem CID67820778
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Name5-dodecoxycarbonylthiepane-4-carboxylic acid
SMILESCCCCCCCCCCCCOC(=O)C1CCSCCC1C(=O)O
InChIInChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(23)18-13-16-25-15-12-17(18)19(21)22/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeyPEVHYODHBPDXAH-UHFFFAOYSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dodecoxycarbonylthiepane-4-carboxylic acid?
The IUPAC name of 5-dodecoxycarbonylthiepane-4-carboxylic acid (CID 67820778) is 5-dodecoxycarbonylthiepane-4-carboxylic acid.
What is the SMILES notation for 5-dodecoxycarbonylthiepane-4-carboxylic acid?
The canonical SMILES for 5-dodecoxycarbonylthiepane-4-carboxylic acid is CCCCCCCCCCCCOC(=O)C1CCSCCC1C(=O)O.
What is the InChIKey of 5-dodecoxycarbonylthiepane-4-carboxylic acid?
The InChIKey is PEVHYODHBPDXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20(23)18-13-16-25-15-12-17(18)19(21)22/h17-18H,2-16H2,1H3,(H,21,22).
What are the key properties of 5-dodecoxycarbonylthiepane-4-carboxylic acid?
5-dodecoxycarbonylthiepane-4-carboxylic acid has a molecular weight of 372.57 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxycarbonylthiepane-4-carboxylic acid is sourced from PubChem (CID 67820778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).