butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione

C16H26O5 — CID 161059696

IUPACbutan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione
SMILESC=CC(=O)OCC.CC1CCC(=O)CC1=O.CCC(C)=O
InChIInChI=1S/C7H10O2.C5H8O2.C4H8O/c1-5-2-3-6(8)4-7(5)9;1-3-5(6)7-4-2;1-3-4(2)5/h5H,2-4H2,1H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyUDFTXECURQZAOP-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.67
Rot. Bonds3

About butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione

butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione (PubChem CID 161059696) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Namebutan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione
PubChem CID161059696
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namebutan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione
SMILESC=CC(=O)OCC.CC1CCC(=O)CC1=O.CCC(C)=O
InChIInChI=1S/C7H10O2.C5H8O2.C4H8O/c1-5-2-3-6(8)4-7(5)9;1-3-5(6)7-4-2;1-3-4(2)5/h5H,2-4H2,1H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyUDFTXECURQZAOP-UHFFFAOYSA-N
XLogP2.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-methylcyclohexane-1,3-dione
CID 153395482
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
2-(2-ethoxy-2-methylpropanoyl)cyclopentane-1,3-dione;ethyl prop-2-enoate
CID 143201092
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione?
The IUPAC name of butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione (CID 161059696) is butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione.
What is the SMILES notation for butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione?
The canonical SMILES for butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione is C=CC(=O)OCC.CC1CCC(=O)CC1=O.CCC(C)=O.
What is the InChIKey of butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione?
The InChIKey is UDFTXECURQZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C5H8O2.C4H8O/c1-5-2-3-6(8)4-7(5)9;1-3-5(6)7-4-2;1-3-4(2)5/h5H,2-4H2,1H3;3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione?
butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione has a molecular weight of 298.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione is sourced from PubChem (CID 161059696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).