ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate

C16H26O3 — CID 15054091

IUPACethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate
SMILESC=C(CCCCCC1CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-3-19-16(18)13(2)8-5-4-6-9-14-10-7-11-15(17)12-14/h14H,2-12H2,1H3
InChIKeyLUMNTHYKYNQZNO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.82
Rot. Bonds8

About ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate

ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate (PubChem CID 15054091) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate
PubChem CID15054091
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate
SMILESC=C(CCCCCC1CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-3-19-16(18)13(2)8-5-4-6-9-14-10-7-11-15(17)12-14/h14H,2-12H2,1H3
InChIKeyLUMNTHYKYNQZNO-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
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ethyl (3-oxocyclohexyl)methyl carbonate
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ethyl 2-methylideneicosanoate
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ethene;ethyl 2-methylideneoctanoate
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CID 107010436
hexadecan-2-one;3-undecylcyclopentan-1-one
CID 69382270
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CID 118365464
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;ethyl 2-methylideneoctanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate?
The IUPAC name of ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate (CID 15054091) is ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate.
What is the SMILES notation for ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate?
The canonical SMILES for ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate is C=C(CCCCCC1CCCC(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate?
The InChIKey is LUMNTHYKYNQZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-19-16(18)13(2)8-5-4-6-9-14-10-7-11-15(17)12-14/h14H,2-12H2,1H3.
What are the key properties of ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate?
ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate has a molecular weight of 266.38 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-7-(3-oxocyclohexyl)heptanoate is sourced from PubChem (CID 15054091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).