ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate

C18H26O5 — CID 134834195

IUPACethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1(C)C(=O)CCCC12OCCO2
InChIInChI=1S/C18H26O5/c1-3-21-16(20)10-6-4-5-7-11-17(2)15(19)9-8-12-18(17)22-13-14-23-18/h3-5,7-9,11-14H2,1-2H3
InChIKeyCHWYQNGSIOEGAK-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.62
Rot. Bonds5

About ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate

ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate (PubChem CID 134834195) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate
PubChem CID134834195
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate
SMILESCCOC(=O)C#CCCCCC1(C)C(=O)CCCC12OCCO2
InChIInChI=1S/C18H26O5/c1-3-21-16(20)10-6-4-5-7-11-17(2)15(19)9-8-12-18(17)22-13-14-23-18/h3-5,7-9,11-14H2,1-2H3
InChIKeyCHWYQNGSIOEGAK-UHFFFAOYSA-N
XLogP2.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[(6S)-6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl]but-2-enoate
CID 135018994
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ethyl 7-(2-oxocyclohexyl)hept-2-ynoate
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ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
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CID 134865379
CID 134865379
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
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CID 71423797

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate?
The IUPAC name of ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate (CID 134834195) is ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate.
What is the SMILES notation for ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate?
The canonical SMILES for ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate is CCOC(=O)C#CCCCCC1(C)C(=O)CCCC12OCCO2.
What is the InChIKey of ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate?
The InChIKey is CHWYQNGSIOEGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-21-16(20)10-6-4-5-7-11-17(2)15(19)9-8-12-18(17)22-13-14-23-18/h3-5,7-9,11-14H2,1-2H3.
What are the key properties of ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate?
ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate has a molecular weight of 322.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate is sourced from PubChem (CID 134834195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).