1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene

C15H22O — CID 5370850

IUPAC1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene
SMILESC=C(C)/C=C(\C)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C15H22O/c1-11(2)10-12(3)15-13(4,5)8-7-9-14(15,6)16-15/h7,9-10H,1,8H2,2-6H3/b12-10+
InChIKeyYGYMTTNGLBFAAM-ZRDIBKRKSA-N
MW218.34 g/mol
LogP4.02
Rot. Bonds2

About 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene

1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene (PubChem CID 5370850) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene
PubChem CID5370850
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene
SMILESC=C(C)/C=C(\C)C12OC1(C)C=CCC2(C)C
InChIInChI=1S/C15H22O/c1-11(2)10-12(3)15-13(4,5)8-7-9-14(15,6)16-15/h7,9-10H,1,8H2,2-6H3/b12-10+
InChIKeyYGYMTTNGLBFAAM-ZRDIBKRKSA-N
XLogP4.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Epoxyphenylpropane
CID 129667611
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
CID 585001
1,2,3,4,5,6-Hexamethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 10535325
2-Tert-butyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 139242832
2,10,10-Trimethyl6-methylene-1-oxaspiro[4.5]deca-2,7-diene
CID 91750795
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)pent-3-en-2-one
CID 5372302
1,5,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-2-ene
CID 15390028
5-(2-Cyclopenta-1,3-dien-1-ylpropan-2-yl)-5-methoxycyclohexa-1,3-diene
CID 18347648
4,4a-Dimethyl-6-prop-1-en-2-ylnaphtho[1,8a-b]oxirene
CID 22104939
6-Ethenyl-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-2-ene
CID 53767125
2,2-Dimethyl-1-oxaspiro[2.5]octa-4,6-diene
CID 58453069
1-Ethenyl-6-ethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 87319658

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene?
The IUPAC name of 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene (CID 5370850) is 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene is C=C(C)/C=C(\C)C12OC1(C)C=CCC2(C)C.
What is the InChIKey of 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene?
The InChIKey is YGYMTTNGLBFAAM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)10-12(3)15-13(4,5)8-7-9-14(15,6)16-15/h7,9-10H,1,8H2,2-6H3/b12-10+.
What are the key properties of 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene?
1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene has a molecular weight of 218.34 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-6-[(2E)-4-methylpenta-2,4-dien-2-yl]-7-oxabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 5370850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).