2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C21H32O8 — CID 70515106

IUPAC2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)CCOC(C=CC1C(C(=O)O)C1(C)C)(OCCC(C)=O)OCCC(C)=O
InChIInChI=1S/C21H32O8/c1-14(22)7-11-27-21(28-12-8-15(2)23,29-13-9-16(3)24)10-6-17-18(19(25)26)20(17,4)5/h6,10,17-18H,7-9,11-13H2,1-5H3,(H,25,26)
InChIKeyVBIABBJEABXWCK-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.54
Rot. Bonds15

About 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70515106) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70515106
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)CCOC(C=CC1C(C(=O)O)C1(C)C)(OCCC(C)=O)OCCC(C)=O
InChIInChI=1S/C21H32O8/c1-14(22)7-11-27-21(28-12-8-15(2)23,29-13-9-16(3)24)10-6-17-18(19(25)26)20(17,4)5/h6,10,17-18H,7-9,11-13H2,1-5H3,(H,25,26)
InChIKeyVBIABBJEABXWCK-UHFFFAOYSA-N
XLogP2.54
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 70515106) is 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC(=O)CCOC(C=CC1C(C(=O)O)C1(C)C)(OCCC(C)=O)OCCC(C)=O.
What is the InChIKey of 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is VBIABBJEABXWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-14(22)7-11-27-21(28-12-8-15(2)23,29-13-9-16(3)24)10-6-17-18(19(25)26)20(17,4)5/h6,10,17-18H,7-9,11-13H2,1-5H3,(H,25,26).
What are the key properties of 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 2.54, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70515106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).