7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid

C18H34O5S — CID 10155577

IUPAC7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCS(=O)CCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H34O5S/c1-17(2,15(19)20)11-7-5-9-13-24(23)14-10-6-8-12-18(3,4)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPXXDMRNKXGNFBK-UHFFFAOYSA-N
MW362.53 g/mol
LogP4.08
Rot. Bonds14

About 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid

7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid (PubChem CID 10155577) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid
PubChem CID10155577
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Name7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCC(C)(CCCCCS(=O)CCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H34O5S/c1-17(2,15(19)20)11-7-5-9-13-24(23)14-10-6-8-12-18(3,4)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPXXDMRNKXGNFBK-UHFFFAOYSA-N
XLogP4.08
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The IUPAC name of 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid (CID 10155577) is 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid is CC(C)(CCCCCS(=O)CCCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The InChIKey is PXXDMRNKXGNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-17(2,15(19)20)11-7-5-9-13-24(23)14-10-6-8-12-18(3,4)16(21)22/h5-14H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid has a molecular weight of 362.53 g/mol, XLogP of 4.08, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-carboxy-6-methylheptyl)sulfinyl-2,2-dimethylheptanoic acid is sourced from PubChem (CID 10155577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).