1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one

C12H20O2 — CID 103558879

IUPAC1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1(OC)CCC1
InChIInChI=1S/C12H20O2/c1-4-10(2)8-11(13)9-12(14-3)6-5-7-12/h2,4-9H2,1,3H3
InChIKeyKPPNNINGOOPESP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds6

About 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one

1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one (PubChem CID 103558879) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one
PubChem CID103558879
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1(OC)CCC1
InChIInChI=1S/C12H20O2/c1-4-10(2)8-11(13)9-12(14-3)6-5-7-12/h2,4-9H2,1,3H3
InChIKeyKPPNNINGOOPESP-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
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

1-(2,5-Diethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314076
2-Methoxy-2-methylnon-8-en-4-one
CID 103023269
6-Methoxy-2,6-dimethylhept-1-en-4-one
CID 103023336
2-Methoxy-2-methyl-6-methylideneoctan-4-one
CID 103023338
2-Methoxy-2,7-dimethyloct-7-en-4-one
CID 103023523
1-(Cyclohexen-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103555961
1-(Cyclopenten-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103555962
1-(Cyclohepten-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103555963
1-(1-Methoxycyclobutyl)pent-4-en-2-one
CID 103558753
1-(1-Methoxycyclobutyl)hept-6-en-2-one
CID 103558837
1-(1-Methoxycyclobutyl)hex-5-en-2-one
CID 103558838
1-(1-Methoxycyclobutyl)-4-methylpent-4-en-2-one
CID 103558876

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one (CID 103558879) is 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one is C=C(CC)CC(=O)CC1(OC)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one?
The InChIKey is KPPNNINGOOPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10(2)8-11(13)9-12(14-3)6-5-7-12/h2,4-9H2,1,3H3.
What are the key properties of 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one?
1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)-4-methylidenehexan-2-one is sourced from PubChem (CID 103558879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).