(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate

C17H28O4 — CID 162926781

IUPAC(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
SMILESC=CC(C)(O)CC(C=C(C)CC=CC(C)(C)O)OC(C)=O
InChIInChI=1S/C17H28O4/c1-7-17(6,20)12-15(21-14(3)18)11-13(2)9-8-10-16(4,5)19/h7-8,10-11,15,19-20H,1,9,12H2,2-6H3
InChIKeyPLGQRSOTUUUFOF-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.91
Rot. Bonds8

About (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate

(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate (PubChem CID 162926781) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate.

Molecular Properties

Compound Name(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
PubChem CID162926781
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
SMILESC=CC(C)(O)CC(C=C(C)CC=CC(C)(C)O)OC(C)=O
InChIInChI=1S/C17H28O4/c1-7-17(6,20)12-15(21-14(3)18)11-13(2)9-8-10-16(4,5)19/h7-8,10-11,15,19-20H,1,9,12H2,2-6H3
InChIKeyPLGQRSOTUUUFOF-UHFFFAOYSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate?
The IUPAC name of (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate (CID 162926781) is (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate.
What is the SMILES notation for (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate?
The canonical SMILES for (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate is C=CC(C)(O)CC(C=C(C)CC=CC(C)(C)O)OC(C)=O.
What is the InChIKey of (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate?
The InChIKey is PLGQRSOTUUUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-17(6,20)12-15(21-14(3)18)11-13(2)9-8-10-16(4,5)19/h7-8,10-11,15,19-20H,1,9,12H2,2-6H3.
What are the key properties of (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate?
(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate has a molecular weight of 296.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate is sourced from PubChem (CID 162926781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).