(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one

C15H22O2 — CID 134897859

IUPAC(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
SMILESC/C1=C\CC/C(C)=C/C(=O)OC/C(C)=C/CC1
InChIInChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-10+,14-9+
InChIKeyNMEKMYDKPCWTTQ-QLOZGWRYSA-N
MW234.34 g/mol
LogP3.94
Rot. Bonds

About (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one

(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one (PubChem CID 134897859) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one.

Molecular Properties

Compound Name(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
PubChem CID134897859
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
SMILESC/C1=C\CC/C(C)=C/C(=O)OC/C(C)=C/CC1
InChIInChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-10+,14-9+
InChIKeyNMEKMYDKPCWTTQ-QLOZGWRYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Geranyl Acetate
CID 1549026
Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Ethyl trans-2-hexenoate
CID 5364778
Neryl propionate
CID 5365982

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The IUPAC name of (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one (CID 134897859) is (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one.
What is the SMILES notation for (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The canonical SMILES for (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one is C/C1=C\CC/C(C)=C/C(=O)OC/C(C)=C/CC1.
What is the InChIKey of (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The InChIKey is NMEKMYDKPCWTTQ-QLOZGWRYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3/b12-6+,13-10+,14-9+.
What are the key properties of (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one is sourced from PubChem (CID 134897859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).