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

C15H22O2 — CID 85312537

IUPAC4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
SMILESCC1=CCCC(C)=CC(=O)OCC(C)=CCC1
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
InChIKeyNMEKMYDKPCWTTQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.94
Rot. Bonds

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

4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one (PubChem CID 85312537) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one.

Molecular Properties

Compound Name4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
PubChem CID85312537
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
SMILESCC1=CCCC(C)=CC(=O)OCC(C)=CCC1
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
InChIKeyNMEKMYDKPCWTTQ-UHFFFAOYSA-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'}

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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 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The IUPAC name of 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one (CID 85312537) is 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one.
What is the SMILES notation for 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The canonical SMILES for 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one is CC1=CCCC(C)=CC(=O)OCC(C)=CCC1.
What is the InChIKey of 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
The InChIKey is NMEKMYDKPCWTTQ-UHFFFAOYSA-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.
What are the key properties of 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one?
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 4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one is sourced from PubChem (CID 85312537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).