2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid

C13H24O5S — CID 65444116

IUPAC2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H24O5S/c1-11(2)3-6-18-7-8-19(16,17)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyQBYVJVFJGUZDPH-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.72
Rot. Bonds10

About 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65444116) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65444116
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCOCCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H24O5S/c1-11(2)3-6-18-7-8-19(16,17)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyQBYVJVFJGUZDPH-UHFFFAOYSA-N
XLogP1.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.72
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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Related Compounds

2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443321
2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65441761
2-[1-(butylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443307
2-[1-(2-ethylbutylsulfonylmethyl)cyclopropyl]acetic acid
CID 82927078
2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442523
2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[2-(3-methylbutoxy)ethoxy]acetic acid
CID 112692943
ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
CID 174646492
2-[1-(butan-2-yloxymethyl)cyclopropyl]acetic acid
CID 65496990
methyl 2-[1-[2-(propan-2-ylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 114000474
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
2-[1-(pyrimidin-2-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443713

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid (CID 65444116) is 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is CC(C)CCOCCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is QBYVJVFJGUZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-11(2)3-6-18-7-8-19(16,17)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 292.40 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).