dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate

C15H20O5 — CID 135072219

IUPACdimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate
SMILESC=C=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C15H20O5/c1-4-5-9-15(13(17)19-2,14(18)20-3)11-7-6-8-12(16)10-11/h5,11H,1,6-10H2,2-3H3
InChIKeyFUTVDOMOJARXMU-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.81
Rot. Bonds5

About dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate

dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate (PubChem CID 135072219) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate
PubChem CID135072219
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate
SMILESC=C=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C15H20O5/c1-4-5-9-15(13(17)19-2,14(18)20-3)11-7-6-8-12(16)10-11/h5,11H,1,6-10H2,2-3H3
InChIKeyFUTVDOMOJARXMU-UHFFFAOYSA-N
XLogP1.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11492116
methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate
CID 11219273
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
methyl (2R)-2-amino-2-[(1S)-3-oxocyclopentyl]propanoate
CID 12993369
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
CID 135068101
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
methyl N-methyl-N-(3-oxocyclohexyl)carbamate
CID 45119437
tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid
CID 97170156
dimethyl 2-cyclopentyl-2-[2-(2-hydroxyethoxy)ethyl]propanedioate
CID 103973148

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate (CID 135072219) is dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate is C=C=CCC(C(=O)OC)(C(=O)OC)C1CCCC(=O)C1.
What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate?
The InChIKey is FUTVDOMOJARXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-9-15(13(17)19-2,14(18)20-3)11-7-6-8-12(16)10-11/h5,11H,1,6-10H2,2-3H3.
What are the key properties of dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate?
dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate is sourced from PubChem (CID 135072219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).