ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate

C16H22O4 — CID 135041425

IUPACethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H22O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h1H,6-11H2,2-4H3
InChIKeyRTRNJGDTBXKLEK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds6

About ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate

ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (PubChem CID 135041425) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
PubChem CID135041425
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H22O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h1H,6-11H2,2-4H3
InChIKeyRTRNJGDTBXKLEK-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)acetate
CID 44471724
Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041475
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
Ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758
Ethyl 3-(5-oxo-2-prop-2-ynoxycyclopenten-1-yl)propanoate
CID 135041785
Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylate
CID 168306627
2-Cyclohexen-1-one-4-carboxylic acid, 4-(3-methylene-7-methyl-6-octen-1-yl)-3-methyl-, ethyl ester
CID 549712
Ethyl 1,2,3,4,5,6,7,8-octahydro-9-methyl-1,8-dioxo-xanthen-9-yl acetate
CID 620866
4,4,7,7-tetramethyl-6,8-dihydro-3H-chromene-2,5-dione
CID 13683595

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (CID 135041425) is ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is C#CCOC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The InChIKey is RTRNJGDTBXKLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-9-20-14-11-16(3,4)10-13(17)12(14)7-8-15(18)19-6-2/h1H,6-11H2,2-4H3.
What are the key properties of ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).