(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one

C15H24O2 — CID 162413549

IUPAC(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
SMILESC/C1=C\CC[C@H](C)CC(=O)OC/C(C)=C/CC1
InChIInChI=1S/C15H24O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9,13H,4-5,7-8,10-11H2,1-3H3/b12-6+,14-9+/t13-/m0/s1
InChIKeyLCLFBNCUDPVILM-GWKMEYDESA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds

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

(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one (PubChem CID 162413549) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one.

Molecular Properties

Compound Name(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
PubChem CID162413549
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
SMILESC/C1=C\CC[C@H](C)CC(=O)OC/C(C)=C/CC1
InChIInChI=1S/C15H24O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9,13H,4-5,7-8,10-11H2,1-3H3/b12-6+,14-9+/t13-/m0/s1
InChIKeyLCLFBNCUDPVILM-GWKMEYDESA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one?
The IUPAC name of (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one (CID 162413549) is (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one.
What is the SMILES notation for (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one?
The canonical SMILES for (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one is C/C1=C\CC[C@H](C)CC(=O)OC/C(C)=C/CC1.
What is the InChIKey of (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one?
The InChIKey is LCLFBNCUDPVILM-GWKMEYDESA-N. The full InChI is InChI=1S/C15H24O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9,13H,4-5,7-8,10-11H2,1-3H3/b12-6+,14-9+/t13-/m0/s1.
What are the key properties of (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one?
(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one has a molecular weight of 236.35 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one is sourced from PubChem (CID 162413549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).