ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate

C22H36O4 — CID 10522810

IUPACethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate
SMILESCCOC(=O)/C(=C\CCC1(C)CCCC2(C1)OCCO2)CCC=C(C)C
InChIInChI=1S/C22H36O4/c1-5-24-20(23)19(10-6-9-18(2)3)11-7-12-21(4)13-8-14-22(17-21)25-15-16-26-22/h9,11H,5-8,10,12-17H2,1-4H3/b19-11-
InChIKeyVIVBGVOZLNBCIX-ODLFYWEKSA-N
MW364.53 g/mol
LogP5.33
Rot. Bonds8

About ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate

ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate (PubChem CID 10522810) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate.

Molecular Properties

Compound Nameethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate
PubChem CID10522810
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Nameethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate
SMILESCCOC(=O)/C(=C\CCC1(C)CCCC2(C1)OCCO2)CCC=C(C)C
InChIInChI=1S/C22H36O4/c1-5-24-20(23)19(10-6-9-18(2)3)11-7-12-21(4)13-8-14-22(17-21)25-15-16-26-22/h9,11H,5-8,10,12-17H2,1-4H3/b19-11-
InChIKeyVIVBGVOZLNBCIX-ODLFYWEKSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propanal
CID 10632335
2-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)ethanol
CID 121222293
acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
CID 173435952
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
(7S)-7-(methoxymethyl)-7-methyl-1,4-dioxaspiro[4.5]decane
CID 129379894
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 56590225

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate?
The IUPAC name of ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate (CID 10522810) is ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate.
What is the SMILES notation for ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate?
The canonical SMILES for ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate is CCOC(=O)/C(=C\CCC1(C)CCCC2(C1)OCCO2)CCC=C(C)C.
What is the InChIKey of ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate?
The InChIKey is VIVBGVOZLNBCIX-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H36O4/c1-5-24-20(23)19(10-6-9-18(2)3)11-7-12-21(4)13-8-14-22(17-21)25-15-16-26-22/h9,11H,5-8,10,12-17H2,1-4H3/b19-11-.
What are the key properties of ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate?
ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate has a molecular weight of 364.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-6-methyl-2-[3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propylidene]hept-5-enoate is sourced from PubChem (CID 10522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).