4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate

C22H36O4 — CID 158390010

IUPAC4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
SMILESCCOC(=O)CCC(C1CC1)C1CC1.O=C(O)CCC(C1CC1)C1CC1
InChIInChI=1S/C12H20O2.C10H16O2/c1-2-14-12(13)8-7-11(9-3-4-9)10-5-6-10;11-10(12)6-5-9(7-1-2-7)8-3-4-8/h9-11H,2-8H2,1H3;7-9H,1-6H2,(H,11,12)
InChIKeyGWVLTRJMZHJXJM-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.05
Rot. Bonds11

About 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate

4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate (PubChem CID 158390010) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate.

Molecular Properties

Compound Name4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
PubChem CID158390010
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
SMILESCCOC(=O)CCC(C1CC1)C1CC1.O=C(O)CCC(C1CC1)C1CC1
InChIInChI=1S/C12H20O2.C10H16O2/c1-2-14-12(13)8-7-11(9-3-4-9)10-5-6-10;11-10(12)6-5-9(7-1-2-7)8-3-4-8/h9-11H,2-8H2,1H3;7-9H,1-6H2,(H,11,12)
InChIKeyGWVLTRJMZHJXJM-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87355046
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CID 19041232
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CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate
CID 104575831
6,6-dicyclopropylhexanoic acid
CID 10607937
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
4-cyclopentylpentanal;ethyl 4-cyclopentylpentanoate
CID 162169396
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
ethyl 3-cyclopropylbutanoate
CID 47078610
ethyl (4R)-4-acetyloxy-4-cyclopentylbutanoate
CID 58212173
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CID 23545214

Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate?
The IUPAC name of 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate (CID 158390010) is 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate.
What is the SMILES notation for 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate?
The canonical SMILES for 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate is CCOC(=O)CCC(C1CC1)C1CC1.O=C(O)CCC(C1CC1)C1CC1.
What is the InChIKey of 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate?
The InChIKey is GWVLTRJMZHJXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C10H16O2/c1-2-14-12(13)8-7-11(9-3-4-9)10-5-6-10;11-10(12)6-5-9(7-1-2-7)8-3-4-8/h9-11H,2-8H2,1H3;7-9H,1-6H2,(H,11,12).
What are the key properties of 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate?
4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate has a molecular weight of 364.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate is sourced from PubChem (CID 158390010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).