2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid

C14H24O6 — CID 54043361

IUPAC2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCCC1(C)OCCO1
InChIInChI=1S/C14H24O6/c1-4-14(5-2,11(15)16)12(17)18-8-6-7-13(3)19-9-10-20-13/h4-10H2,1-3H3,(H,15,16)
InChIKeyLNWMPNUSHWISGL-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.96
Rot. Bonds8

About 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid

2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid (PubChem CID 54043361) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid
PubChem CID54043361
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCCC1(C)OCCO1
InChIInChI=1S/C14H24O6/c1-4-14(5-2,11(15)16)12(17)18-8-6-7-13(3)19-9-10-20-13/h4-10H2,1-3H3,(H,15,16)
InChIKeyLNWMPNUSHWISGL-UHFFFAOYSA-N
XLogP1.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.96
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 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid (CID 54043361) is 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid is CCC(CC)(C(=O)O)C(=O)OCCCC1(C)OCCO1.
What is the InChIKey of 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid?
The InChIKey is LNWMPNUSHWISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-14(5-2,11(15)16)12(17)18-8-6-7-13(3)19-9-10-20-13/h4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid?
2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid is sourced from PubChem (CID 54043361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).