3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene

C15H22O — CID 5370851

IUPAC3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene
SMILESC=C(C)/C=C(\C)C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C15H22O/c1-10(2)7-11(3)15-13(8-12(4)16-15)9-14(15,5)6/h7-8,13H,1,9H2,2-6H3/b11-7+
InChIKeyPDEPATVPRBWYSB-YRNVUSSQSA-N
MW218.34 g/mol
LogP4.23
Rot. Bonds2

About 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene

3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene (PubChem CID 5370851) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene.

Molecular Properties

Compound Name3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene
PubChem CID5370851
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene
SMILESC=C(C)/C=C(\C)C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C15H22O/c1-10(2)7-11(3)15-13(8-12(4)16-15)9-14(15,5)6/h7-8,13H,1,9H2,2-6H3/b11-7+
InChIKeyPDEPATVPRBWYSB-YRNVUSSQSA-N
XLogP4.23
TPSA9.23 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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7,7-Trimethyl-1-penta-1,3-dienyl-2-oxabicyclo[3.2.0]hept-3-ene
CID 5372994
2,6,6,10-Tetramethyl-1-oxaspiro[4.5]deca-2,9-diene
CID 14086370
3',3'-Dimethylspiro[3,6,7,8-tetrahydrocyclohepta[b]furan-2,1'-cyclobutane]
CID 91005183
Ethane;6-ethenyl-3-methyl-7-prop-1-en-2-yl-5-oxaspiro[3.4]oct-6-ene
CID 144353383
3,7,7-Trimethyl-1-(penta-1,3-dien-1-yl)-2-oxabicyclo[3.2.0]hept-3-ene
CID 21160606
6-Ethenyl-3-methyl-7-prop-1-en-2-yl-5-oxaspiro[3.4]oct-6-ene
CID 144353384

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene?
The IUPAC name of 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene (CID 5370851) is 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene.
What is the SMILES notation for 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene?
The canonical SMILES for 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene is C=C(C)/C=C(\C)C12OC(C)=CC1CC2(C)C.
What is the InChIKey of 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene?
The InChIKey is PDEPATVPRBWYSB-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)7-11(3)15-13(8-12(4)16-15)9-14(15,5)6/h7-8,13H,1,9H2,2-6H3/b11-7+.
What are the key properties of 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene?
3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene has a molecular weight of 218.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-oxabicyclo[3.2.0]hept-3-ene is sourced from PubChem (CID 5370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).