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

C16H20O4 — CID 135019476

IUPACethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C)C#CC1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h6,12H,3,7-11H2,1-2H3/b13-12+
InChIKeyQUXXYTYRBZCIGG-OUKQBFOZSA-N
MW276.33 g/mol
LogP2.35
Rot. Bonds2

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

ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate (PubChem CID 135019476) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
PubChem CID135019476
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C)C#CC1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h6,12H,3,7-11H2,1-2H3/b13-12+
InChIKeyQUXXYTYRBZCIGG-OUKQBFOZSA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
CID 23650729
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
methyl (Z)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134840307
ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134967302
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
2,2,2-trifluoroethyl (E)-3-[(4S,5S)-5-(3-methoxy-3-oxoprop-1-ynyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 101764992
ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 121003693
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)acetate
CID 11063747
methyl (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 16100360
propan-2-yl (2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate
CID 17802132

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate (CID 135019476) is ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate is CCOC(=O)/C=C(\C)C#CC1=CCC2(CC1)OCCO2.
What is the InChIKey of ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate?
The InChIKey is QUXXYTYRBZCIGG-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-18-15(17)12-13(2)4-5-14-6-8-16(9-7-14)19-10-11-20-16/h6,12H,3,7-11H2,1-2H3/b13-12+.
What are the key properties of ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate?
ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate has a molecular weight of 276.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate is sourced from PubChem (CID 135019476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).