[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

C25H40O5 — CID 57372486

IUPAC[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC(=CCOC1CCCCO1)CCC=C(C)C1C=C(OC(=O)C(C)(C)C)C(C)(C)O1
InChIInChI=1S/C25H40O5/c1-18(14-16-28-22-13-8-9-15-27-22)11-10-12-19(2)20-17-21(25(6,7)30-20)29-23(26)24(3,4)5/h12,14,17,20,22H,8-11,13,15-16H2,1-7H3
InChIKeyVXWVDERGSSRQAY-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.85
Rot. Bonds8

About [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (PubChem CID 57372486) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
PubChem CID57372486
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC(=CCOC1CCCCO1)CCC=C(C)C1C=C(OC(=O)C(C)(C)C)C(C)(C)O1
InChIInChI=1S/C25H40O5/c1-18(14-16-28-22-13-8-9-15-27-22)11-10-12-19(2)20-17-21(25(6,7)30-20)29-23(26)24(3,4)5/h12,14,17,20,22H,8-11,13,15-16H2,1-7H3
InChIKeyVXWVDERGSSRQAY-UHFFFAOYSA-N
XLogP5.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 134930930
[(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 11144280
[(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 12986387
[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 21242275
[3,7,11-Trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 53776193
[2-Methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69365242
[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 89893368
[6-Methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 123459808
[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 10905915
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 11727490
[(5R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 11811870
[5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 11825953

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (CID 57372486) is [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is CC(=CCOC1CCCCO1)CCC=C(C)C1C=C(OC(=O)C(C)(C)C)C(C)(C)O1.
What is the InChIKey of [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is VXWVDERGSSRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-18(14-16-28-22-13-8-9-15-27-22)11-10-12-19(2)20-17-21(25(6,7)30-20)29-23(26)24(3,4)5/h12,14,17,20,22H,8-11,13,15-16H2,1-7H3.
What are the key properties of [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
[5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 420.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-2-[6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57372486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).