(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione

C15H22O3 — CID 5367589

IUPAC(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione
SMILESC/C1=C\COC(=O)C(C)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-10-18-15(17)13(3)14(16)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+
InChIKeyWIUYELANBSFXEC-HQOQYNLBSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds

About (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione

(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione (PubChem CID 5367589) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione.

Molecular Properties

Compound Name(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione
PubChem CID5367589
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione
SMILESC/C1=C\COC(=O)C(C)C(=O)CC/C(C)=C/CC1
InChIInChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-10-18-15(17)13(3)14(16)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+
InChIKeyWIUYELANBSFXEC-HQOQYNLBSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione with MolForge

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Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Phytyl laurate
CID 24837746
Phytyl myristate
CID 14486554
Phytyl decanoate
CID 140471960
[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
CID 163010838
Phytyl stearate
CID 14486562
(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
CID 163005387
Phytylhexadecanoate
CID 14486557
Phytyl octadecanoate
CID 14486561
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426

Frequently Asked Questions

What is the IUPAC name of (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione?
The IUPAC name of (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione (CID 5367589) is (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione.
What is the SMILES notation for (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione?
The canonical SMILES for (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione is C/C1=C\COC(=O)C(C)C(=O)CC/C(C)=C/CC1.
What is the InChIKey of (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione?
The InChIKey is WIUYELANBSFXEC-HQOQYNLBSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-10-18-15(17)13(3)14(16)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+.
What are the key properties of (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione?
(7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione has a molecular weight of 250.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-7,11-diene-2,4-dione is sourced from PubChem (CID 5367589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).