1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

C14H22O2 — CID 67370171

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CCC=C1
InChIInChI=1S/C14H22O2/c1-13(2,3)10-12(15)14(11-16-4)8-6-5-7-9-14/h6-9H,5,10-11H2,1-4H3
InChIKeyNTNQELOPCNEPDE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds4

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67370171) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67370171
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C=CCC=C1
InChIInChI=1S/C14H22O2/c1-13(2,3)10-12(15)14(11-16-4)8-6-5-7-9-14/h6-9H,5,10-11H2,1-4H3
InChIKeyNTNQELOPCNEPDE-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
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-[(3-Hydroxy-5,5-dimethylcyclohex-3-en-1-yl)oxy]hexane-3-one
CID 129835569
5-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320092
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67367971
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67368463
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369557
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67369839
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369865
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370004
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370021
1-[1-(Methoxymethyl)cyclopenta-2,4-dien-1-yl]butan-1-one
CID 67370392
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]butan-1-one
CID 67370405
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]butan-1-one
CID 67370435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67370171) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is COCC1(C(=O)CC(C)(C)C)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NTNQELOPCNEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,3)10-12(15)14(11-16-4)8-6-5-7-9-14/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67370171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).