ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate

C17H28O3 — CID 101426464

IUPACethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyVVYMBFKHJSPHSV-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds5

About ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate

ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 101426464) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID101426464
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C
InChIInChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3
InChIKeyVVYMBFKHJSPHSV-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate
CID 75368758
Garcinielliptone O
CID 11246286
Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
(1R,5S,10R,11R,14S)-6,6,10-trimethyl-15-methylidene-3-oxatetracyclo[12.2.1.01,11.05,10]heptadecane-2,16-dione
CID 145985427
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14060420
methyl (1R,3S,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145979506
methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145988157
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11255232
4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851
methyl (1S,3R,4R,5S)-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 21590529

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 101426464) is ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)C1CC(C(=O)CC)(C(=O)OCC)CCC1(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is VVYMBFKHJSPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-14(18)17(15(19)20-8-2)10-9-16(5,6)13(11-17)12(3)4/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate?
ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-1-propanoyl-3-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 101426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).