2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one

C20H32O3 — CID 54224332

IUPAC2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,13,20H,1,5-7,9-12,14-15H2,2-4H3
InChIKeyQEUIHNWXPSFTID-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds10

About 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one

2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one (PubChem CID 54224332) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one.

Molecular Properties

Compound Name2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
PubChem CID54224332
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
SMILESC=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,13,20H,1,5-7,9-12,14-15H2,2-4H3
InChIKeyQEUIHNWXPSFTID-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The IUPAC name of 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one (CID 54224332) is 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one.
What is the SMILES notation for 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The canonical SMILES for 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one is C=C(C)C(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The InChIKey is QEUIHNWXPSFTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,13,20H,1,5-7,9-12,14-15H2,2-4H3.
What are the key properties of 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one has a molecular weight of 320.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one is sourced from PubChem (CID 54224332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).