1-(1-methoxycyclobutyl)but-3-en-2-one

C9H14O2 — CID 103558868

IUPAC1-(1-methoxycyclobutyl)but-3-en-2-one
SMILESC=CC(=O)CC1(OC)CCC1
InChIInChI=1S/C9H14O2/c1-3-8(10)7-9(11-2)5-4-6-9/h3H,1,4-7H2,2H3
InChIKeyDMSMSGBAHUTPOE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds4

About 1-(1-methoxycyclobutyl)but-3-en-2-one

1-(1-methoxycyclobutyl)but-3-en-2-one (PubChem CID 103558868) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)but-3-en-2-one
PubChem CID103558868
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(1-methoxycyclobutyl)but-3-en-2-one
SMILESC=CC(=O)CC1(OC)CCC1
InChIInChI=1S/C9H14O2/c1-3-8(10)7-9(11-2)5-4-6-9/h3H,1,4-7H2,2H3
InChIKeyDMSMSGBAHUTPOE-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Propyloxiran-2-yl)but-3-en-2-one
CID 89956659
5-Methoxy-5-methylhex-1-en-3-one
CID 103023324
2-methyl-2-propyl-3H-pyran-4-one
CID 64106013
2,2-dipropyl-3H-pyran-4-one
CID 64106667
5-Oxaspiro[3.5]non-6-en-8-one
CID 81251341
1-(1-Methoxycyclobutyl)pent-4-en-2-one
CID 103558753
1-(1-Methoxycyclobutyl)-3-methylbut-3-en-2-one
CID 103558878
2-Methyl-5-oxaspiro[3.5]non-6-en-8-one
CID 103564965
2-ethyl-2-propyl-3H-pyran-4-one
CID 108421838
2,2-Dimethyl-5-oxaspiro[3.5]non-6-en-8-one
CID 130933955

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)but-3-en-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)but-3-en-2-one (CID 103558868) is 1-(1-methoxycyclobutyl)but-3-en-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)but-3-en-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)but-3-en-2-one is C=CC(=O)CC1(OC)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)but-3-en-2-one?
The InChIKey is DMSMSGBAHUTPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8(10)7-9(11-2)5-4-6-9/h3H,1,4-7H2,2H3.
What are the key properties of 1-(1-methoxycyclobutyl)but-3-en-2-one?
1-(1-methoxycyclobutyl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)but-3-en-2-one is sourced from PubChem (CID 103558868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).