1-(1-methoxycyclobutyl)hept-6-en-2-one

C12H20O2 — CID 103558837

IUPAC1-(1-methoxycyclobutyl)hept-6-en-2-one
SMILESC=CCCCC(=O)CC1(OC)CCC1
InChIInChI=1S/C12H20O2/c1-3-4-5-7-11(13)10-12(14-2)8-6-9-12/h3H,1,4-10H2,2H3
InChIKeyPRXIAHSRLLMLLF-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds7

About 1-(1-methoxycyclobutyl)hept-6-en-2-one

1-(1-methoxycyclobutyl)hept-6-en-2-one (PubChem CID 103558837) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)hept-6-en-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)hept-6-en-2-one
PubChem CID103558837
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(1-methoxycyclobutyl)hept-6-en-2-one
SMILESC=CCCCC(=O)CC1(OC)CCC1
InChIInChI=1S/C12H20O2/c1-3-4-5-7-11(13)10-12(14-2)8-6-9-12/h3H,1,4-10H2,2H3
InChIKeyPRXIAHSRLLMLLF-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate
CID 129283523
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
CID 157052916
(5R)-5-[(1S)-1-methoxyethyl]undec-1-en-4-one
CID 10537256
(5R)-5-[(1R)-1-methoxyethyl]undec-1-en-4-one
CID 10775643
1-(2,6,6-Trimethyloxan-2-yl)pent-4-en-2-one
CID 101162818
(5S)-5-[(1S)-1-methoxyethyl]undec-1-en-4-one
CID 101993201
(5S)-5-[(1R)-1-methoxyethyl]undec-1-en-4-one
CID 101993202
(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
CID 102142956
2-Methoxy-2-methylnon-8-en-4-one
CID 103023269
2-Methoxy-2-methyloct-7-en-4-one
CID 103023270
2-Methoxy-2-methyl-6-methylideneoctan-4-one
CID 103023338
2-Methoxy-2,7-dimethyloct-7-en-4-one
CID 103023523

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)hept-6-en-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)hept-6-en-2-one (CID 103558837) is 1-(1-methoxycyclobutyl)hept-6-en-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)hept-6-en-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)hept-6-en-2-one is C=CCCCC(=O)CC1(OC)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)hept-6-en-2-one?
The InChIKey is PRXIAHSRLLMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-7-11(13)10-12(14-2)8-6-9-12/h3H,1,4-10H2,2H3.
What are the key properties of 1-(1-methoxycyclobutyl)hept-6-en-2-one?
1-(1-methoxycyclobutyl)hept-6-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)hept-6-en-2-one is sourced from PubChem (CID 103558837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).