5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

C18H28O3 — CID 144618458

IUPAC5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC(/C=C/C1CC2(CCO1)CO2)=C\CC1OCCCC1C
InChIInChI=1S/C18H28O3/c1-14(6-8-17-15(2)4-3-10-20-17)5-7-16-12-18(13-21-18)9-11-19-16/h5-7,15-17H,3-4,8-13H2,1-2H3/b7-5+,14-6+
InChIKeyQNOUVDKZAXWSKR-AVWMDXPNSA-N
MW292.42 g/mol
LogP3.64
Rot. Bonds4

About 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane

5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (PubChem CID 144618458) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
PubChem CID144618458
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
SMILESCC(/C=C/C1CC2(CCO1)CO2)=C\CC1OCCCC1C
InChIInChI=1S/C18H28O3/c1-14(6-8-17-15(2)4-3-10-20-17)5-7-16-12-18(13-21-18)9-11-19-16/h5-7,15-17H,3-4,8-13H2,1-2H3/b7-5+,14-6+
InChIKeyQNOUVDKZAXWSKR-AVWMDXPNSA-N
XLogP3.64
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane
CID 144618457
(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 134550377
[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine
CID 144618209
[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide
CID 144618249
(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane
CID 144653690
(Z)-4-hydroxy-N-[6-[(2E,4E)-5-(4-hydroxy-4-methyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 134550106
(Z)-N-[(1E,3E)-1-(1,6-dioxaspiro[2.5]octan-5-yl)-3,7-dimethylundeca-1,3-dien-6-yl]oxy-4-methylpent-2-enamide
CID 144618273
2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde
CID 134550238
[(Z)-5-[[(6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618177
ethane;2-ethyl-3-methyloxane
CID 166536348
[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[[4-(dimethylamino)cyclohexyl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 134538232
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[[4-(dimethylamino)cyclohexyl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90136855

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane (CID 144618458) is 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is CC(/C=C/C1CC2(CCO1)CO2)=C\CC1OCCCC1C.
What is the InChIKey of 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
The InChIKey is QNOUVDKZAXWSKR-AVWMDXPNSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(6-8-17-15(2)4-3-10-20-17)5-7-16-12-18(13-21-18)9-11-19-16/h5-7,15-17H,3-4,8-13H2,1-2H3/b7-5+,14-6+.
What are the key properties of 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane?
5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane has a molecular weight of 292.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-3-methyl-5-(3-methyloxan-2-yl)penta-1,3-dienyl]-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 144618458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).