2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid

C14H24O5 — CID 103973928

IUPAC2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)C1CCOCC1
InChIInChI=1S/C14H24O5/c1-4-19-13(17)14(12(15)16,9-10(2)3)11-5-7-18-8-6-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyQSARAKNRRRSGCH-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.09
Rot. Bonds6

About 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid

2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid (PubChem CID 103973928) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
PubChem CID103973928
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)C1CCOCC1
InChIInChI=1S/C14H24O5/c1-4-19-13(17)14(12(15)16,9-10(2)3)11-5-7-18-8-6-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyQSARAKNRRRSGCH-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 118088481
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(2-cyclopentyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869599
2-ethoxy-1-(oxan-4-yl)propan-1-one
CID 64539233
2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869575
diethyl 2-cyclohexyl-3-methyl-2-(2-methylpropyl)butanedioate
CID 174616353
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
2-cyclopentyl-3-methoxy-2-(oxan-4-ylmethyl)-3-oxopropanoic acid
CID 103974672
ethyl 2-(ethylamino)-2-methyl-4-[methyl(oxan-4-yl)amino]pentanoate
CID 64710194

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid (CID 103973928) is 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid is CCOC(=O)C(CC(C)C)(C(=O)O)C1CCOCC1.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid?
The InChIKey is QSARAKNRRRSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-19-13(17)14(12(15)16,9-10(2)3)11-5-7-18-8-6-11/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid is sourced from PubChem (CID 103973928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).