[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate

C19H28O4 — CID 10495947

IUPAC[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
SMILESC=C/C(C)=C/C=C/C(C)C(/C=C/C(C)(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+
InChIKeyGYTQVGSRQSVLQM-SPNLDSMNSA-N
MW320.43 g/mol
LogP4.14
Rot. Bonds8

About [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate

[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate (PubChem CID 10495947) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate.

Molecular Properties

Compound Name[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
PubChem CID10495947
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
SMILESC=C/C(C)=C/C=C/C(C)C(/C=C/C(C)(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+
InChIKeyGYTQVGSRQSVLQM-SPNLDSMNSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The IUPAC name of [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate (CID 10495947) is [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate.
What is the SMILES notation for [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The canonical SMILES for [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate is C=C/C(C)=C/C=C/C(C)C(/C=C/C(C)(C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
The InChIKey is GYTQVGSRQSVLQM-SPNLDSMNSA-N. The full InChI is InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+.
What are the key properties of [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate?
[(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate has a molecular weight of 320.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate is sourced from PubChem (CID 10495947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).