(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal

C14H16O3 — CID 135078592

IUPAC(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal
SMILESCC(C)(/C=C/C(=O)c1ccco1)C/C=C/C=O
InChIInChI=1S/C14H16O3/c1-14(2,8-3-4-10-15)9-7-12(16)13-6-5-11-17-13/h3-7,9-11H,8H2,1-2H3/b4-3+,9-7+
InChIKeyQQXTXSURWUYLJU-DQTVNRMBSA-N
MW232.28 g/mol
LogP3.19
Rot. Bonds6

About (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal

(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal (PubChem CID 135078592) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal
PubChem CID135078592
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal
SMILESCC(C)(/C=C/C(=O)c1ccco1)C/C=C/C=O
InChIInChI=1S/C14H16O3/c1-14(2,8-3-4-10-15)9-7-12(16)13-6-5-11-17-13/h3-7,9-11H,8H2,1-2H3/b4-3+,9-7+
InChIKeyQQXTXSURWUYLJU-DQTVNRMBSA-N
XLogP3.19
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal with MolForge

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Related Compounds

(E)-3-(tert-butylamino)-1-(furan-2-yl)prop-2-en-1-one
CID 23591129
(2E,4E)-1-(furan-2-yl)nona-2,4-dien-1-one
CID 11458373
(E)-4-cyclopentylidene-1-(furan-2-yl)but-2-en-1-one
CID 139260018
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
(E)-3-(furan-2-yl)but-2-enal
CID 12601620
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 40637844
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 68590353
3-(furan-2-yl)-2-hydroxy-3-oxopropanal
CID 174854524
(E)-5-(furan-2-yl)-5-oxopent-2-enoic acid
CID 20529977
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal?
The IUPAC name of (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal (CID 135078592) is (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal.
What is the SMILES notation for (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal?
The canonical SMILES for (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal is CC(C)(/C=C/C(=O)c1ccco1)C/C=C/C=O.
What is the InChIKey of (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal?
The InChIKey is QQXTXSURWUYLJU-DQTVNRMBSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2,8-3-4-10-15)9-7-12(16)13-6-5-11-17-13/h3-7,9-11H,8H2,1-2H3/b4-3+,9-7+.
What are the key properties of (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal?
(2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal has a molecular weight of 232.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(furan-2-yl)-5,5-dimethyl-8-oxoocta-2,6-dienal is sourced from PubChem (CID 135078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).