propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C19H34O3 — CID 5366628

IUPACpropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-7-14-22-18(20)15-17(3)11-8-10-16(2)12-9-13-19(4,5)21-6/h8,11,15-16H,7,9-10,12-14H2,1-6H3/b11-8+,17-15+
InChIKeyFZGZYBBRGRYIRT-JDRYRXCOSA-N
MW310.48 g/mol
LogP5.06
Rot. Bonds11

About propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 5366628) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID5366628
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namepropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-7-14-22-18(20)15-17(3)11-8-10-16(2)12-9-13-19(4,5)21-6/h8,11,15-16H,7,9-10,12-14H2,1-6H3/b11-8+,17-15+
InChIKeyFZGZYBBRGRYIRT-JDRYRXCOSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 5366628) is propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is CCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC.
What is the InChIKey of propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is FZGZYBBRGRYIRT-JDRYRXCOSA-N. The full InChI is InChI=1S/C19H34O3/c1-7-14-22-18(20)15-17(3)11-8-10-16(2)12-9-13-19(4,5)21-6/h8,11,15-16H,7,9-10,12-14H2,1-6H3/b11-8+,17-15+.
What are the key properties of propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 310.48 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 5366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).