1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one

C14H22O2 — CID 67370575

IUPAC1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C14H22O2/c1-4-5-9-13(15)14(11-16-3)10-7-6-8-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyRGPMJWUIZXTUPD-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds6

About 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one

1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one (PubChem CID 67370575) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
PubChem CID67370575
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C14H22O2/c1-4-5-9-13(15)14(11-16-3)10-7-6-8-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyRGPMJWUIZXTUPD-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-7-methyloctan-1-one
CID 174733673
1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]nonan-1-one
CID 67372813
1-[9-(methoxymethyl)fluoren-9-yl]pentan-1-one
CID 67497909
propyl 6,6-dimethylcyclohexa-1,4-diene-1-carboxylate
CID 172774130
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
1-(1-adamantyl)pentan-1-one
CID 526927
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
1-[1-[(5S)-5-(methoxymethoxy)cyclohexen-1-yl]cyclopentyl]pentan-1-one
CID 134231806
1-[1-(methoxymethyl)-2-methylcyclohexyl]heptan-1-one
CID 66919900
dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809346
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196
1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one
CID 67895773

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one (CID 67370575) is 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one is CCCCC(=O)C1(COC)C=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The InChIKey is RGPMJWUIZXTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-9-13(15)14(11-16-3)10-7-6-8-12(14)2/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one?
1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one is sourced from PubChem (CID 67370575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).