1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one

C16H26O2 — CID 67370003

IUPAC1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCC1=CCC=C(C)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H26O2/c1-12-7-6-8-13(9-10-18-5)15(12)14(17)11-16(2,3)4/h7-8,15H,6,9-11H2,1-5H3
InChIKeyRZBGRJVYBQOQPQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.92
Rot. Bonds5

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

1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67370003) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67370003
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCC1=CCC=C(C)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H26O2/c1-12-7-6-8-13(9-10-18-5)15(12)14(17)11-16(2,3)4/h7-8,15H,6,9-11H2,1-5H3
InChIKeyRZBGRJVYBQOQPQ-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

(E)-8-[(5S)-5-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methyloct-5-en-2-one
CID 23426351
(E)-8-[(1R,5S)-5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methyloct-5-en-2-one
CID 23426350
1-[2-(2-Methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]decan-1-one
CID 154197003
2-(2,6,6-Trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
CID 10911196
trans-7-Methoxymethyl-2-menthen-6-one
CID 129802683
(4E,8R)-8-(1-methoxy-2-methylpropan-2-yl)-5-methylcyclonon-4-en-1-one
CID 134879223
2-(3,3-Dimethoxypropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134987880
1-[1-(4-Hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone
CID 135040475
9-(Methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one
CID 138966379
(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
CID 138966582
3-(5-Methoxycyclohexen-1-yl)-1-(1-methylcyclopropyl)propan-1-one
CID 21578148
3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
CID 76764377

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one (CID 67370003) is 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is COCCC1=CCC=C(C)C1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is RZBGRJVYBQOQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-7-6-8-13(9-10-18-5)15(12)14(17)11-16(2,3)4/h7-8,15H,6,9-11H2,1-5H3.
What are the key properties of 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one?
1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)-6-methylcyclohexa-2,5-dien-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).