1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

C16H26O2 — CID 67370004

IUPAC1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C(C)=CCC=C1C
InChIInChI=1S/C16H26O2/c1-12-8-7-9-13(2)16(12,11-18-6)14(17)10-15(3,4)5/h8-9H,7,10-11H2,1-6H3
InChIKeyKRRTWRXZNLGAAQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.92
Rot. Bonds4

About 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67370004) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67370004
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCC1(C(=O)CC(C)(C)C)C(C)=CCC=C1C
InChIInChI=1S/C16H26O2/c1-12-8-7-9-13(2)16(12,11-18-6)14(17)10-15(3,4)5/h8-9H,7,10-11H2,1-6H3
InChIKeyKRRTWRXZNLGAAQ-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.92
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]hexan-1-one
CID 67367971
3-Ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67368141
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]-3,3-dimethylbutan-1-one
CID 67369064
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67369075
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369557
3-Ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67369623
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]nonan-1-one
CID 67369666
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]propan-1-one
CID 67369839
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]pentan-1-one
CID 67369845
1-[2-(2-Methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370003
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67370021

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67370004) is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is COCC1(C(=O)CC(C)(C)C)C(C)=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KRRTWRXZNLGAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-8-7-9-13(2)16(12,11-18-6)14(17)10-15(3,4)5/h8-9H,7,10-11H2,1-6H3.
What are the key properties of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67370004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).