ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate

C16H22O4 — CID 57380609

IUPACethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C\C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H22O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h4-6,12H,3,7-11H2,1-2H3/b5-4-,13-12+
InChIKeyQMLLGNGNUBFXTB-KWMHSKHQSA-N
MW278.35 g/mol
LogP2.91
Rot. Bonds4

About ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate

ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate (PubChem CID 57380609) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
PubChem CID57380609
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C\C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H22O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h4-6,12H,3,7-11H2,1-2H3/b5-4-,13-12+
InChIKeyQMLLGNGNUBFXTB-KWMHSKHQSA-N
XLogP2.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-3-{1,4-dioxaspiro[4.5]dec-7-en-7-yl}prop-2-enoic acid
CID 16100346
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
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317
Octyl-3,4,4-trimethoxybenzoate
CID 129701671
Ethyl 3-methyl-6-(1,1-ethylenedioxyethyl)-2,4,9-decatrienoate
CID 129804585
3-Butyl-3-methoxy-4,5-dihydro-3h-2-benzofuran-1-one
CID 132426957
2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134834035
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462
(1S,2E,6S,10E,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadeca-2,10-dien-4-one
CID 134836687
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate (CID 57380609) is ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C\C1=CCC2(CC1)OCCO2.
What is the InChIKey of ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is QMLLGNGNUBFXTB-KWMHSKHQSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h4-6,12H,3,7-11H2,1-2H3/b5-4-,13-12+.
What are the key properties of ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate?
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 278.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 57380609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).