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

C14H22O2 — CID 102413283

IUPAC(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one
SMILESCCC(=O)/C=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-5-10(15)6-7-11-13(2,3)9-8-12-14(11,4)16-12/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12-,14+/m0/s1
InChIKeyPGVMZMIYKICKAB-MTEMLKJLSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds3

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

(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one (PubChem CID 102413283) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one
PubChem CID102413283
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one
SMILESCCC(=O)/C=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C
InChIInChI=1S/C14H22O2/c1-5-10(15)6-7-11-13(2,3)9-8-12-14(11,4)16-12/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12-,14+/m0/s1
InChIKeyPGVMZMIYKICKAB-MTEMLKJLSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one with MolForge

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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)-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
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
1-(thian-4-yl)pent-1-en-3-one
CID 57285232
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid
CID 66856625
(E)-1-hydroxypent-1-en-3-one
CID 12637148
(E,1S)-1-[(2S,4aS,6R,8aR)-2-[(E,1R)-1-hydroxy-3-oxohex-4-enyl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-1-hydroxyhex-4-en-3-one
CID 16753560
(E)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)hex-4-en-3-one
CID 171828594
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 70560844
2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
CID 167313981

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one (CID 102413283) is (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one is CCC(=O)/C=C/[C@H]1C(C)(C)CC[C@@H]2O[C@@]21C.
What is the InChIKey of (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one?
The InChIKey is PGVMZMIYKICKAB-MTEMLKJLSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-10(15)6-7-11-13(2,3)9-8-12-14(11,4)16-12/h6-7,11-12H,5,8-9H2,1-4H3/b7-6+/t11-,12-,14+/m0/s1.
What are the key properties of (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one?
(E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-1-en-3-one is sourced from PubChem (CID 102413283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).