2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid

C11H18O4 — CID 103974369

IUPAC2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(CC1CC1)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-11(9(12)13,7-8-5-6-8)10(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeySXDHZBBCSFMCFQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.83
Rot. Bonds6

About 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid

2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid (PubChem CID 103974369) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
PubChem CID103974369
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(CC1CC1)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-11(9(12)13,7-8-5-6-8)10(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeySXDHZBBCSFMCFQ-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid
CID 103974539
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 57119073
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974385
ethyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487001
2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid
CID 54174573
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid (CID 103974369) is 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid?
The InChIKey is SXDHZBBCSFMCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-11(9(12)13,7-8-5-6-8)10(14)15-4-2/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid?
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 103974369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).