[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate

C16H20O4 — CID 59975384

IUPAC[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
SMILESCC#C[C@H](C)OC(=O)/C=C/C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O4/c1-3-4-13(2)20-15(17)6-5-14-7-9-16(10-8-14)18-11-12-19-16/h5-7,13H,8-12H2,1-2H3/b6-5+/t13-/m0/s1
InChIKeyUJZOSGLBMKDEQU-GFUIURDCSA-N
MW276.33 g/mol
LogP2.35
Rot. Bonds3

About [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate

[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate (PubChem CID 59975384) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
PubChem CID59975384
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
SMILESCC#C[C@H](C)OC(=O)/C=C/C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O4/c1-3-4-13(2)20-15(17)6-5-14-7-9-16(10-8-14)18-11-12-19-16/h5-7,13H,8-12H2,1-2H3/b6-5+/t13-/m0/s1
InChIKeyUJZOSGLBMKDEQU-GFUIURDCSA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Launch Full Analysis

Related Compounds

(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
(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
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
Octyl-3,4,4-trimethoxybenzoate
CID 129701671
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
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
ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
CID 135019476
methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)acrylate
CID 139030402

Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate?
The IUPAC name of [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate (CID 59975384) is [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate?
The canonical SMILES for [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate is CC#C[C@H](C)OC(=O)/C=C/C1=CCC2(CC1)OCCO2.
What is the InChIKey of [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate?
The InChIKey is UJZOSGLBMKDEQU-GFUIURDCSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-4-13(2)20-15(17)6-5-14-7-9-16(10-8-14)18-11-12-19-16/h5-7,13H,8-12H2,1-2H3/b6-5+/t13-/m0/s1.
What are the key properties of [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate?
[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate is sourced from PubChem (CID 59975384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).