(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid

C23H36O3 — CID 134526519

IUPAC(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid
SMILESC=C(C)C(C)C/C=C/C(/C=C/C)=C(C)/C=C/C(OC(C)(C)CC)C(=O)O
InChIInChI=1S/C23H36O3/c1-9-12-20(14-11-13-18(5)17(3)4)19(6)15-16-21(22(24)25)26-23(7,8)10-2/h9,11-12,14-16,18,21H,3,10,13H2,1-2,4-8H3,(H,24,25)/b12-9+,14-11+,16-15+,20-19+
InChIKeyVJOTVCDYHFSQMR-WWBFYIQUSA-N
MW360.54 g/mol
LogP6.25
Rot. Bonds11

About (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid

(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid (PubChem CID 134526519) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid.

Molecular Properties

Compound Name(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid
PubChem CID134526519
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid
SMILESC=C(C)C(C)C/C=C/C(/C=C/C)=C(C)/C=C/C(OC(C)(C)CC)C(=O)O
InChIInChI=1S/C23H36O3/c1-9-12-20(14-11-13-18(5)17(3)4)19(6)15-16-21(22(24)25)26-23(7,8)10-2/h9,11-12,14-16,18,21H,3,10,13H2,1-2,4-8H3,(H,24,25)/b12-9+,14-11+,16-15+,20-19+
InChIKeyVJOTVCDYHFSQMR-WWBFYIQUSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid?
The IUPAC name of (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid (CID 134526519) is (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid.
What is the SMILES notation for (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid?
The canonical SMILES for (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid is C=C(C)C(C)C/C=C/C(/C=C/C)=C(C)/C=C/C(OC(C)(C)CC)C(=O)O.
What is the InChIKey of (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid?
The InChIKey is VJOTVCDYHFSQMR-WWBFYIQUSA-N. The full InChI is InChI=1S/C23H36O3/c1-9-12-20(14-11-13-18(5)17(3)4)19(6)15-16-21(22(24)25)26-23(7,8)10-2/h9,11-12,14-16,18,21H,3,10,13H2,1-2,4-8H3,(H,24,25)/b12-9+,14-11+,16-15+,20-19+.
What are the key properties of (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid?
(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid has a molecular weight of 360.54 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid is sourced from PubChem (CID 134526519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).