3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene

C14H20O — CID 5372994

IUPAC3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene
SMILESC/C=C\C=C\C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C14H20O/c1-5-6-7-8-14-12(9-11(2)15-14)10-13(14,3)4/h5-9,12H,10H2,1-4H3/b6-5-,8-7+
InChIKeyOUJHGCJJBZWAEE-IGTJQSIKSA-N
MW204.31 g/mol
LogP3.84
Rot. Bonds2

About 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene

3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene (PubChem CID 5372994) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene.

Molecular Properties

Compound Name3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene
PubChem CID5372994
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene
SMILESC/C=C\C=C\C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C14H20O/c1-5-6-7-8-14-12(9-11(2)15-14)10-13(14,3)4/h5-9,12H,10H2,1-4H3/b6-5-,8-7+
InChIKeyOUJHGCJJBZWAEE-IGTJQSIKSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.84
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

4-(3,7,7-Trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 584553
2,10,10-Trimethyl6-methylene-1-oxaspiro[4.5]deca-2,7-diene
CID 91750795
1-(1,3-Dimethyl-buta-1,3-dienyl)-3,7,7-trimethyl-2-oxa-bicyclo[3.2.0]hept-3-ene
CID 5370851
(Z)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 5372060
5-(3,3-Dimethylbutyl)-2-[(2-methylpropan-2-yl)oxy]cyclopenta-1,3-diene
CID 123562325
7-Methyl-2-(1-methylcyclopentyl)oxycyclohepta-1,3,5-triene
CID 124095929
7,7-Dimethyl-2-(1-methylcyclopentyl)oxycyclohepta-1,3,5-triene
CID 124096085
(8R)-4-tert-butyl-2,2,8-trimethyl-8-propan-2-ylcyclohepta[b]pyran
CID 130271398
Ethane;6-ethenyl-3-methyl-7-prop-1-en-2-yl-5-oxaspiro[3.4]oct-6-ene
CID 144353383
(E)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 6537009
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-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene?
The IUPAC name of 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene (CID 5372994) is 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene.
What is the SMILES notation for 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene?
The canonical SMILES for 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene is C/C=C\C=C\C12OC(C)=CC1CC2(C)C.
What is the InChIKey of 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene?
The InChIKey is OUJHGCJJBZWAEE-IGTJQSIKSA-N. The full InChI is InChI=1S/C14H20O/c1-5-6-7-8-14-12(9-11(2)15-14)10-13(14,3)4/h5-9,12H,10H2,1-4H3/b6-5-,8-7+.
What are the key properties of 3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene?
3,7,7-trimethyl-1-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene has a molecular weight of 204.31 g/mol, XLogP of 3.84, 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-[(1E,3Z)-penta-1,3-dienyl]-2-oxabicyclo[3.2.0]hept-3-ene is sourced from PubChem (CID 5372994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).