trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one

C9H14O2 — CID 15933487

IUPACtrans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one
SMILESC/C=C/[C@H]1C(OC)C(=O)[C@@H]1C
InChIInChI=1S/C9H14O2/c1-4-5-7-6(2)8(10)9(7)11-3/h4-7,9H,1-3H3/b5-4+/t6-,7-,9?/m1/s1
InChIKeyTZQKQZIIYBYSFI-TXBLVSKWSA-N
MW154.21 g/mol
LogP1.41
Rot. Bonds2

About trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one

trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one (PubChem CID 15933487) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one
PubChem CID15933487
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nametrans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one
SMILESC/C=C/[C@H]1C(OC)C(=O)[C@@H]1C
InChIInChI=1S/C9H14O2/c1-4-5-7-6(2)8(10)9(7)11-3/h4-7,9H,1-3H3/b5-4+/t6-,7-,9?/m1/s1
InChIKeyTZQKQZIIYBYSFI-TXBLVSKWSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7R)-7-methoxybicyclo[3.2.0]hept-2-en-6-one
CID 10909631
(1S,6R,8S)-8-methoxybicyclo[4.2.0]oct-2-en-7-one
CID 16106214
(1S,6R,8R)-8-methoxybicyclo[4.2.0]oct-2-en-7-one
CID 16106217
(1S,5R,7R)-7-methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 21638331
7-Methoxy-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 73818566
3-Ethenyl-2-ethoxycyclobutan-1-one
CID 85952474
[(1S,5R)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 130826824
[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]hept-3-enyl] acetate
CID 131137743
1-(3-Cyclohexa-1,5-dien-1-yloxetan-2-yl)ethanone
CID 177952576

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one?
The IUPAC name of trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one (CID 15933487) is trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one.
What is the SMILES notation for trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one?
The canonical SMILES for trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one is C/C=C/[C@H]1C(OC)C(=O)[C@@H]1C.
What is the InChIKey of trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one?
The InChIKey is TZQKQZIIYBYSFI-TXBLVSKWSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-7-6(2)8(10)9(7)11-3/h4-7,9H,1-3H3/b5-4+/t6-,7-,9?/m1/s1.
What are the key properties of trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one?
trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-2-methoxy-4-methyl-3-[(E)-prop-1-enyl]cyclobutan-1-one is sourced from PubChem (CID 15933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).