1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene

C19H30O — CID 163114003

IUPAC1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
SMILESCC1=CCCC(C)=CCC2(C)OC2CC(C)(C)C=CC1
InChIInChI=1S/C19H30O/c1-15-8-6-9-16(2)11-13-19(5)17(20-19)14-18(3,4)12-7-10-15/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3
InChIKeyULLDPDRGWMLDHT-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.58
Rot. Bonds

About 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene

1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene (PubChem CID 163114003) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene.

Molecular Properties

Compound Name1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
PubChem CID163114003
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
SMILESCC1=CCCC(C)=CCC2(C)OC2CC(C)(C)C=CC1
InChIInChI=1S/C19H30O/c1-15-8-6-9-16(2)11-13-19(5)17(20-19)14-18(3,4)12-7-10-15/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3
InChIKeyULLDPDRGWMLDHT-UHFFFAOYSA-N
XLogP5.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4E,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
CID 157009966
(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
CID 74202895
(1Z,4Z,8Z)-5,9,12,12-tetramethylcyclododeca-1,4,8-triene
CID 140996280
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992711
(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene;(5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
CID 160681268
(1Z,4Z,7Z)-1,7-dimethylcyclodeca-1,4,7-triene
CID 21159121
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(1Z,4Z,7Z)-1,5,9,9-tetramethylcyclotrideca-1,4,7-triene
CID 175103476

Frequently Asked Questions

What is the IUPAC name of 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene?
The IUPAC name of 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene (CID 163114003) is 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene.
What is the SMILES notation for 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene?
The canonical SMILES for 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene is CC1=CCCC(C)=CCC2(C)OC2CC(C)(C)C=CC1.
What is the InChIKey of 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene?
The InChIKey is ULLDPDRGWMLDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-15-8-6-9-16(2)11-13-19(5)17(20-19)14-18(3,4)12-7-10-15/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3.
What are the key properties of 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene?
1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene has a molecular weight of 274.45 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene is sourced from PubChem (CID 163114003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).