ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate

C18H28O4 — CID 177018458

IUPACethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CCC2(C\C1=C\C(C)CC)OCCO2
InChIInChI=1S/C18H28O4/c1-5-13(3)11-15-12-18(21-9-10-22-18)8-7-16(15)14(4)17(19)20-6-2/h11,13H,5-10,12H2,1-4H3/b15-11-,16-14+
InChIKeyCIVBAHQGHKWCKD-RONYGQJDSA-N
MW308.42 g/mol
LogP3.77
Rot. Bonds4

About ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate

ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate (PubChem CID 177018458) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate
PubChem CID177018458
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CCC2(C\C1=C\C(C)CC)OCCO2
InChIInChI=1S/C18H28O4/c1-5-13(3)11-15-12-18(21-9-10-22-18)8-7-16(15)14(4)17(19)20-6-2/h11,13H,5-10,12H2,1-4H3/b15-11-,16-14+
InChIKeyCIVBAHQGHKWCKD-RONYGQJDSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585
methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)acrylate
CID 139030402
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11521880
ethyl (Z,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11565266
methyl (E)-3-(5,8-dioxaspiro[3.4]octan-3-yl)-2-methylprop-2-enoate
CID 14686723
methyl (2E)-5-(1,4-dioxaspiro[4.5]decan-8-ylidene)penta-2,4-dienoate
CID 42612011
2-(1,4-Dioxaspiro[4.5]decan-8-ylidene)ethyl acetate
CID 11031548
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 11063747

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate (CID 177018458) is ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate is CCOC(=O)/C(C)=C1\CCC2(C\C1=C\C(C)CC)OCCO2.
What is the InChIKey of ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate?
The InChIKey is CIVBAHQGHKWCKD-RONYGQJDSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-13(3)11-15-12-18(21-9-10-22-18)8-7-16(15)14(4)17(19)20-6-2/h11,13H,5-10,12H2,1-4H3/b15-11-,16-14+.
What are the key properties of ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate?
ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate has a molecular weight of 308.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate is sourced from PubChem (CID 177018458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).