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

C14H18O4 — CID 135041758

IUPACethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H18O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h1H,4-10H2,2H3
InChIKeyRBLXYTLHXKJFIS-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.99
Rot. Bonds6

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

ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (PubChem CID 135041758) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
PubChem CID135041758
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
SMILESC#CCOC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H18O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h1H,4-10H2,2H3
InChIKeyRBLXYTLHXKJFIS-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.99
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

methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393876
2-but-3-ynyl-3-methylcyclohex-2-en-1-one
CID 12853071
ethyl 3-(4-oxo-1,5,6,7-tetrahydroindol-3-yl)propanoate
CID 46914009
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-oxocyclohexen-1-yl]acetic acid
CID 21276986
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
ethyl 3-(azetidin-1-ium-1-yl)propanoate
CID 40784863
ethyl 2-(2-aminocyclohexen-1-yl)oxyacetate
CID 89199778
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate (CID 135041758) is ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is C#CCOC1=C(CCC(=O)OCC)C(=O)CCC1.
What is the InChIKey of ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
The InChIKey is RBLXYTLHXKJFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-10-18-13-7-5-6-12(15)11(13)8-9-14(16)17-4-2/h1H,4-10H2,2H3.
What are the key properties of ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate?
ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate has a molecular weight of 250.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 135041758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).