2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid

C9H16O4 — CID 66776630

IUPAC2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid
SMILESCCC(C(=O)O)C1(CC)OCCO1
InChIInChI=1S/C9H16O4/c1-3-7(8(10)11)9(4-2)12-5-6-13-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyCPNFQCZHQPXWRZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds4

About 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid

2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid (PubChem CID 66776630) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid
PubChem CID66776630
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid
SMILESCCC(C(=O)O)C1(CC)OCCO1
InChIInChI=1S/C9H16O4/c1-3-7(8(10)11)9(4-2)12-5-6-13-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyCPNFQCZHQPXWRZ-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.4]nonane-6-carboxylic acid
CID 13392615
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 12948748
2-(2-Methyl-1,3-dioxolan-2-yl)butanoic acid
CID 58985496
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pentanoate
CID 14435894
methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate
CID 134900732
2-[2-(4-Methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
CID 135038624
(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
CID 11819809
Diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
Ethyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10536021
(2-Isopropyl-[1,3]dioxolan-2-yl)-acetic acid ethyl ester
CID 10560027
Methyl 2-(2-isopropyl-1,3-dioxolan-2-yl)acetate
CID 13085712
2-(2-Propan-2-yl-1,3-dioxolan-2-yl)acetic acid
CID 13085717

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid?
The IUPAC name of 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid (CID 66776630) is 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid.
What is the SMILES notation for 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid?
The canonical SMILES for 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid is CCC(C(=O)O)C1(CC)OCCO1.
What is the InChIKey of 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid?
The InChIKey is CPNFQCZHQPXWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7(8(10)11)9(4-2)12-5-6-13-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid?
2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,3-dioxolan-2-yl)butanoic acid is sourced from PubChem (CID 66776630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).