(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

C17H28O3 — CID 538488

IUPAC(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CO
InChIInChI=1S/C17H28O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3
InChIKeyPMMLYUKFEGLCHF-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.94
Rot. Bonds9

About (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate (PubChem CID 538488) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate.

Molecular Properties

Compound Name(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
PubChem CID538488
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CO
InChIInChI=1S/C17H28O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3
InChIKeyPMMLYUKFEGLCHF-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate?
The IUPAC name of (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate (CID 538488) is (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate.
What is the SMILES notation for (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate?
The canonical SMILES for (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate is CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CO.
What is the InChIKey of (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate?
The InChIKey is PMMLYUKFEGLCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3.
What are the key properties of (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate?
(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate has a molecular weight of 280.41 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate is sourced from PubChem (CID 538488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).