(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid

C19H24O3 — CID 10334980

IUPAC(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O
InChIInChI=1S/C19H24O3/c1-13(11-18(20)21)7-6-8-14(2)12-22-19-16(4)9-15(3)10-17(19)5/h6-11H,12H2,1-5H3,(H,20,21)/b7-6+,13-11+,14-8+
InChIKeyDNQCAYWQMSBARZ-ZBFYLJCLSA-N
MW300.40 g/mol
LogP4.52
Rot. Bonds6

About (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid

(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid (PubChem CID 10334980) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid
PubChem CID10334980
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O
InChIInChI=1S/C19H24O3/c1-13(11-18(20)21)7-6-8-14(2)12-22-19-16(4)9-15(3)10-17(19)5/h6-11H,12H2,1-5H3,(H,20,21)/b7-6+,13-11+,14-8+
InChIKeyDNQCAYWQMSBARZ-ZBFYLJCLSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid (CID 10334980) is (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid?
The InChIKey is DNQCAYWQMSBARZ-ZBFYLJCLSA-N. The full InChI is InChI=1S/C19H24O3/c1-13(11-18(20)21)7-6-8-14(2)12-22-19-16(4)9-15(3)10-17(19)5/h6-11H,12H2,1-5H3,(H,20,21)/b7-6+,13-11+,14-8+.
What are the key properties of (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid?
(2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid has a molecular weight of 300.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3,7-dimethyl-8-(2,4,6-trimethylphenoxy)octa-2,4,6-trienoic acid is sourced from PubChem (CID 10334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).