(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal

C12H18O2 — CID 5370158

IUPAC(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal
SMILESCC1(C)CCCC2(C)OC12/C=C/C=O
InChIInChI=1S/C12H18O2/c1-10(2)6-4-7-11(3)12(10,14-11)8-5-9-13/h5,8-9H,4,6-7H2,1-3H3/b8-5+
InChIKeyGWLZALBEUUMVQS-VMPITWQZSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds2

About (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal

(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal (PubChem CID 5370158) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal
PubChem CID5370158
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal
SMILESCC1(C)CCCC2(C)OC12/C=C/C=O
InChIInChI=1S/C12H18O2/c1-10(2)6-4-7-11(3)12(10,14-11)8-5-9-13/h5,8-9H,4,6-7H2,1-3H3/b8-5+
InChIKeyGWLZALBEUUMVQS-VMPITWQZSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Ionone epoxide
CID 5352481
5,6-Epoxy-beta-ionone
CID 90899
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenal
CID 6506403
(3E,5E,7E,9E)-4,8-dimethyl-10-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)deca-3,5,7,9-tetraen-2-one
CID 44287066
4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)pent-3-en-2-one
CID 586162
5,6-Epoxyretinal
CID 6441508
3-Buten-2-one, 4-(5,5-dimethyl-1-oxaspiro[2.5]oct-4-yl)
CID 5363411
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
Retinoic acid, 5,6-epoxy-5,6-dihydro-, methyl ester
CID 5379089
3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-, (E)-
CID 10798423
3-Penten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-, (E)-
CID 5372304

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal (CID 5370158) is (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal is CC1(C)CCCC2(C)OC12/C=C/C=O.
What is the InChIKey of (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal?
The InChIKey is GWLZALBEUUMVQS-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O2/c1-10(2)6-4-7-11(3)12(10,14-11)8-5-9-13/h5,8-9H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal?
(E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal has a molecular weight of 194.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enal is sourced from PubChem (CID 5370158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).