(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid

C15H24O4 — CID 18434309

IUPAC(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)O
InChIInChI=1S/C15H24O4/c1-12(6-5-7-13(2)15(16)17)9-11-19-14-8-3-4-10-18-14/h7,9,14H,3-6,8,10-11H2,1-2H3,(H,16,17)/b12-9+,13-7+
InChIKeyHFZKLTXORKVJSN-VISQASBUSA-N
MW268.35 g/mol
LogP3.29
Rot. Bonds7

About (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid

(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid (PubChem CID 18434309) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid
PubChem CID18434309
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)O
InChIInChI=1S/C15H24O4/c1-12(6-5-7-13(2)15(16)17)9-11-19-14-8-3-4-10-18-14/h7,9,14H,3-6,8,10-11H2,1-2H3,(H,16,17)/b12-9+,13-7+
InChIKeyHFZKLTXORKVJSN-VISQASBUSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid?
The IUPAC name of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid (CID 18434309) is (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid is C/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid?
The InChIKey is HFZKLTXORKVJSN-VISQASBUSA-N. The full InChI is InChI=1S/C15H24O4/c1-12(6-5-7-13(2)15(16)17)9-11-19-14-8-3-4-10-18-14/h7,9,14H,3-6,8,10-11H2,1-2H3,(H,16,17)/b12-9+,13-7+.
What are the key properties of (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid?
(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid has a molecular weight of 268.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoic acid is sourced from PubChem (CID 18434309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).