(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid

C15H20O3 — CID 23986029

IUPAC(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid
SMILESC/C(=C\CC(C)(C)/C=C/Cc1ccoc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-12(14(16)17)6-9-15(2,3)8-4-5-13-7-10-18-11-13/h4,6-8,10-11H,5,9H2,1-3H3,(H,16,17)/b8-4+,12-6+
InChIKeyMAGTVPLDJXYNTN-QJQVOESFSA-N
MW248.32 g/mol
LogP3.83
Rot. Bonds6

About (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid

(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid (PubChem CID 23986029) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid
PubChem CID23986029
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid
SMILESC/C(=C\CC(C)(C)/C=C/Cc1ccoc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-12(14(16)17)6-9-15(2,3)8-4-5-13-7-10-18-11-13/h4,6-8,10-11H,5,9H2,1-3H3,(H,16,17)/b8-4+,12-6+
InChIKeyMAGTVPLDJXYNTN-QJQVOESFSA-N
XLogP3.83
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid?
The IUPAC name of (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid (CID 23986029) is (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid is C/C(=C\CC(C)(C)/C=C/Cc1ccoc1)C(=O)O.
What is the InChIKey of (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid?
The InChIKey is MAGTVPLDJXYNTN-QJQVOESFSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(14(16)17)6-9-15(2,3)8-4-5-13-7-10-18-11-13/h4,6-8,10-11H,5,9H2,1-3H3,(H,16,17)/b8-4+,12-6+.
What are the key properties of (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid?
(2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(furan-3-yl)-2,5,5-trimethylocta-2,6-dienoic acid is sourced from PubChem (CID 23986029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).