3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid

C14H26O6S — CID 174704232

IUPAC3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
SMILESCCC(CC)C(C(=O)O)C(=O)OCCCCCS(C)(=O)=O
InChIInChI=1S/C14H26O6S/c1-4-11(5-2)12(13(15)16)14(17)20-9-7-6-8-10-21(3,18)19/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyLFEIPAZEZIDONX-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.88
Rot. Bonds11

About 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid

3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid (PubChem CID 174704232) has the molecular formula C14H26O6S and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
PubChem CID174704232
Molecular FormulaC14H26O6S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Name3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
SMILESCCC(CC)C(C(=O)O)C(=O)OCCCCCS(C)(=O)=O
InChIInChI=1S/C14H26O6S/c1-4-11(5-2)12(13(15)16)14(17)20-9-7-6-8-10-21(3,18)19/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyLFEIPAZEZIDONX-UHFFFAOYSA-N
XLogP1.88
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid?
The IUPAC name of 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid (CID 174704232) is 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid.
What is the SMILES notation for 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid?
The canonical SMILES for 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid is CCC(CC)C(C(=O)O)C(=O)OCCCCCS(C)(=O)=O.
What is the InChIKey of 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid?
The InChIKey is LFEIPAZEZIDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6S/c1-4-11(5-2)12(13(15)16)14(17)20-9-7-6-8-10-21(3,18)19/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid?
3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid has a molecular weight of 322.42 g/mol, XLogP of 1.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid is sourced from PubChem (CID 174704232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).