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

C19H30O3 — CID 54004831

IUPAC6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
SMILESC=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C19H30O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h4,8,13,19H,1,5-7,9-12,14-15H2,2-3H3
InChIKeyKOCXBNJWPRBBTJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.74
Rot. Bonds10

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

6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one (PubChem CID 54004831) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one.

Molecular Properties

Compound Name6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
PubChem CID54004831
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
SMILESC=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C19H30O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h4,8,13,19H,1,5-7,9-12,14-15H2,2-3H3
InChIKeyKOCXBNJWPRBBTJ-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.74
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 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The IUPAC name of 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one (CID 54004831) is 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one.
What is the SMILES notation for 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The canonical SMILES for 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one is C=CC(=O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
The InChIKey is KOCXBNJWPRBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h4,8,13,19H,1,5-7,9-12,14-15H2,2-3H3.
What are the key properties of 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one?
6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one has a molecular weight of 306.45 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one is sourced from PubChem (CID 54004831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).