(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one

C20H32O3 — CID 11594907

IUPAC(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C\CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-16(2)14-19(21)15-18(4)9-7-8-17(3)11-13-23-20-10-5-6-12-22-20/h9,11,14,20H,5-8,10,12-13,15H2,1-4H3/b17-11+,18-9-
InChIKeyIYRSKBYHYYWWFW-DJJIBQEOSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds9

About (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one

(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one (PubChem CID 11594907) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one
PubChem CID11594907
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one
SMILESCC(C)=CC(=O)C/C(C)=C\CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-16(2)14-19(21)15-18(4)9-7-8-17(3)11-13-23-20-10-5-6-12-22-20/h9,11,14,20H,5-8,10,12-13,15H2,1-4H3/b17-11+,18-9-
InChIKeyIYRSKBYHYYWWFW-DJJIBQEOSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one?
The IUPAC name of (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one (CID 11594907) is (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one.
What is the SMILES notation for (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one?
The canonical SMILES for (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one is CC(C)=CC(=O)C/C(C)=C\CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one?
The InChIKey is IYRSKBYHYYWWFW-DJJIBQEOSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)14-19(21)15-18(4)9-7-8-17(3)11-13-23-20-10-5-6-12-22-20/h9,11,14,20H,5-8,10,12-13,15H2,1-4H3/b17-11+,18-9-.
What are the key properties of (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one?
(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one has a molecular weight of 320.47 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one is sourced from PubChem (CID 11594907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).