Epoxy (1,11)humulene

C15H24O — CID 5363694

IUPAC(3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
SMILESC/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C
InChIInChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
InChIKeyQTGAEXCCAPTGLB-PIHCAMFYSA-N
MW220.35 g/mol
LogP3.80
Rot. Bonds

About Epoxy (1,11)humulene

Epoxy (1,11)humulene (PubChem CID 5363694) has the molecular formula C15H24O and a molecular weight of 220.35 g/mol. Its IUPAC name is (3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene.

Molecular Properties

Compound NameEpoxy (1,11)humulene
PubChem CID5363694
Molecular FormulaC15H24O
Molecular Weight220.35 g/mol
Exact Mass220.18
IUPAC Name(3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
SMILESC/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C
InChIInChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
InChIKeyQTGAEXCCAPTGLB-PIHCAMFYSA-N
XLogP3.80
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity324

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 53.80
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

Humulene epoxide II
CID 23274265
(-)-Humulene epoxide II
CID 10704181
13-Oxabicyclo(10.1.0)trideca-4,8-diene, 1,5,9-trimethyl-
CID 6436727
13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,4,8-trimethyl-
CID 122515
(1R,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
CID 12900740
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
CID 87442367
Alpha-Humulene Epoxide
CID 14038843
Humulene epoxyde
CID 5463721
Humulene oxide II
CID 129317183
13-Oxabicyclo[10.1.0]trideca-4,8-diene,trimethyl-
CID 3037228
13-Oxabicyclo(10.1.0)trideca-4,8-diene, trimethyl-
CID 6441804
Epoxycembrene A
CID 10859180

Frequently Asked Questions

What is the IUPAC name of Epoxy (1,11)humulene?
The IUPAC name of Epoxy (1,11)humulene (CID 5363694) is (3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene.
What is the SMILES notation for Epoxy (1,11)humulene?
The canonical SMILES for Epoxy (1,11)humulene is C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C.
What is the InChIKey of Epoxy (1,11)humulene?
The InChIKey is QTGAEXCCAPTGLB-PIHCAMFYSA-N. The full InChI is InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+.
What are the key properties of Epoxy (1,11)humulene?
Epoxy (1,11)humulene has a molecular weight of 220.35 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Epoxy (1,11)humulene is sourced from PubChem (CID 5363694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).