methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate

C17H26O4 — CID 14724057

IUPACmethyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESC/C=C/C=C/C1CC(CC(=O)OC)OC2(CCCCC2)O1
InChIInChI=1S/C17H26O4/c1-3-4-6-9-14-12-15(13-16(18)19-2)21-17(20-14)10-7-5-8-11-17/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3/b4-3+,9-6+
InChIKeyHVXZKDMZRUSNTE-JAFPNSLJSA-N
MW294.39 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate

methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate (PubChem CID 14724057) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
PubChem CID14724057
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESC/C=C/C=C/C1CC(CC(=O)OC)OC2(CCCCC2)O1
InChIInChI=1S/C17H26O4/c1-3-4-6-9-14-12-15(13-16(18)19-2)21-17(20-14)10-7-5-8-11-17/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3/b4-3+,9-6+
InChIKeyHVXZKDMZRUSNTE-JAFPNSLJSA-N
XLogP3.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate with MolForge

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Related Compounds

6-Ethenyl-2,2-dimethyl-1,3-dioxane-4-acetic acid, ethyl ester
CID 14402913
ethyl 2-((4S,6R)-2,2-dimethyl-6-vinyl-1,3-dioxan-4-yl)acetate
CID 14402914
2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 14423966
2,2-dimethyl-4-methoxycarbonylmethyl-6-[E-2-(tributylstannyl)ethenyl]-1,3-dioxane
CID 19759826
methyl (6E,8E)-5-(1-ethoxyethoxy)-3-oxotetradeca-6,8-dienoate
CID 20330595
methyl (6E,8E)-5-(2-methoxypropan-2-yloxy)-3-oxotetradeca-6,8-dienoate
CID 20330596
ethyl 2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 45098029
Methyl 5-(2-methoxypropan-2-yloxy)-3-oxotetradeca-6,8-dienoate
CID 53690819
methyl 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
CID 53899220
Methyl 4-(1,3-pentadienyl)-1,5-dioxaspiro[5.5]undecane-2-acetate
CID 53899221
Methyl 5-(1-ethoxyethoxy)-3-oxotetradeca-6,8-dienoate
CID 53981295
Methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate
CID 54547263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate (CID 14724057) is methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate is C/C=C/C=C/C1CC(CC(=O)OC)OC2(CCCCC2)O1.
What is the InChIKey of methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The InChIKey is HVXZKDMZRUSNTE-JAFPNSLJSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-6-9-14-12-15(13-16(18)19-2)21-17(20-14)10-7-5-8-11-17/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3/b4-3+,9-6+.
What are the key properties of methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate has a molecular weight of 294.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate is sourced from PubChem (CID 14724057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).