1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one

C13H20O2 — CID 67369865

IUPAC1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-11(14)13(10-15-4)7-5-6-8-13/h5-8H,9-10H2,1-4H3
InChIKeyRKENHQOAGFASSQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.75
Rot. Bonds4

About 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one

1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67369865) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67369865
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-11(14)13(10-15-4)7-5-6-8-13/h5-8H,9-10H2,1-4H3
InChIKeyRKENHQOAGFASSQ-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67368463
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]propan-1-one
CID 67368968
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369064
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369557
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]pentan-1-one
CID 67369845
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370021
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370171
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]pentan-1-one
CID 67370290
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67370361
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]butan-1-one
CID 67370392
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]butan-1-one
CID 67370435
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]butan-1-one
CID 67370476

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67369865) is 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one is COCC1(C(=O)CC(C)(C)C)C=CC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is RKENHQOAGFASSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)9-11(14)13(10-15-4)7-5-6-8-13/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67369865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).