ethyl 2-cyclopropyl-4,4-diethoxybutanoate

C13H24O4 — CID 14718700

IUPACethyl 2-cyclopropyl-4,4-diethoxybutanoate
SMILESCCOC(=O)C(CC(OCC)OCC)C1CC1
InChIInChI=1S/C13H24O4/c1-4-15-12(16-5-2)9-11(10-7-8-10)13(14)17-6-3/h10-12H,4-9H2,1-3H3
InChIKeyVDJSUBCKBWPPBV-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds9

About ethyl 2-cyclopropyl-4,4-diethoxybutanoate

ethyl 2-cyclopropyl-4,4-diethoxybutanoate (PubChem CID 14718700) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-4,4-diethoxybutanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-4,4-diethoxybutanoate
PubChem CID14718700
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 2-cyclopropyl-4,4-diethoxybutanoate
SMILESCCOC(=O)C(CC(OCC)OCC)C1CC1
InChIInChI=1S/C13H24O4/c1-4-15-12(16-5-2)9-11(10-7-8-10)13(14)17-6-3/h10-12H,4-9H2,1-3H3
InChIKeyVDJSUBCKBWPPBV-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Valdice
CID 185249
Ethyl 3-(diethoxymethyl)heptanoate
CID 12859643
Diethyl 2-cyclopropylbutanedioate
CID 12768630
Ethyl 4,4-diethoxy-2-propan-2-ylbutanoate
CID 13911465
ethyl (RS)-4,4-diethoxy-2-(1,1-dimethylethyl)butanoate
CID 14718694
Diethyl 2-cyclopropyl-2-(2,2-diethoxyethyl)propanedioate
CID 14718699
2-Cyclopropyl-4,4-diethoxybutanoic acid
CID 20060787
Hexyl 3-(formyloxymethyl)-2-methylpentanoate
CID 20544580
Bis(2-methylpropyl) 2-cyclopropylbutanedioate
CID 22241855
1-O-methyl 6-O-(oxolan-2-yl) 3,4-dimethylhexanedioate
CID 23514794
Diethyl 2-[1-(1-ethoxyethoxy)pentan-2-yl]propanedioate
CID 54561987
(4R,5R)-5-ethoxy-4-propan-2-yloxolan-2-one
CID 58176105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-4,4-diethoxybutanoate?
The IUPAC name of ethyl 2-cyclopropyl-4,4-diethoxybutanoate (CID 14718700) is ethyl 2-cyclopropyl-4,4-diethoxybutanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-4,4-diethoxybutanoate?
The canonical SMILES for ethyl 2-cyclopropyl-4,4-diethoxybutanoate is CCOC(=O)C(CC(OCC)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-4,4-diethoxybutanoate?
The InChIKey is VDJSUBCKBWPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-15-12(16-5-2)9-11(10-7-8-10)13(14)17-6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-4,4-diethoxybutanoate?
ethyl 2-cyclopropyl-4,4-diethoxybutanoate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-4,4-diethoxybutanoate is sourced from PubChem (CID 14718700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).