(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one

C14H22O2 — CID 102413277

IUPAC(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-9(10(2)15)8-11-13(3,4)7-6-12-14(11,5)16-12/h8,11-12H,6-7H2,1-5H3/b9-8+/t11-,12-,14+/m0/s1
InChIKeySBRYOYBBQHELIA-QMUQMZHSSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds2

About (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one

(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one (PubChem CID 102413277) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
PubChem CID102413277
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-9(10(2)15)8-11-13(3,4)7-6-12-14(11,5)16-12/h8,11-12H,6-7H2,1-5H3/b9-8+/t11-,12-,14+/m0/s1
InChIKeySBRYOYBBQHELIA-QMUQMZHSSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430
(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one
CID 102413283
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605
(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
CID 11031054
(1aS,3aR,6R,7aS,7bR)-3a,7b-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxirene
CID 11127822
2,3-dibromo-2,6,6-trimethylcyclohexane-1-carbaldehyde
CID 10924994
1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
CID 11346007
methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
CID 122401435
(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
CID 6442027
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
CID 167313981
3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589391

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one (CID 102413277) is (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one is CC(=O)/C(C)=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C.
What is the InChIKey of (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
The InChIKey is SBRYOYBBQHELIA-QMUQMZHSSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(10(2)15)8-11-13(3,4)7-6-12-14(11,5)16-12/h8,11-12H,6-7H2,1-5H3/b9-8+/t11-,12-,14+/m0/s1.
What are the key properties of (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one?
(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one is sourced from PubChem (CID 102413277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).