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

C15H24O2 — CID 67370388

IUPAC1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C15H24O2/c1-5-6-10-14(16)15(11-17-4)12(2)8-7-9-13(15)3/h8-9H,5-7,10-11H2,1-4H3
InChIKeySJTLBROXWRQVML-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds6

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

1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one (PubChem CID 67370388) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one
PubChem CID67370388
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one
SMILESCCCCC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C15H24O2/c1-5-6-10-14(16)15(11-17-4)12(2)8-7-9-13(15)3/h8-9H,5-7,10-11H2,1-4H3
InChIKeySJTLBROXWRQVML-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
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

5-Ethoxy-3-(2-methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580152
Ethyl 1-acetyl-2-butylcycloprop-2-ene-1-carboxylate
CID 85879346
6-(Methoxymethyl)-2,6-dimethylcyclohex-2-en-1-one
CID 102201889
methyl (1R)-1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349574
7-Hydroxy-p-menthen-2-one
CID 129820636
3-Ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-YL)butan-1-one
CID 71374887
Ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
CID 14264688
3-(5-Methoxycyclohexen-1-yl)-1-(1-methylcyclopropyl)propan-1-one
CID 21578148
1-(2,8,8-Trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
CID 71439483
3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
CID 76764377
[(1R)-1,4-dimethyl-7-oxocyclohept-3-en-1-yl]methyl acetate
CID 101732865
3-Hydroxy-1-(2,4,4-trimethylcyclohex-2-en-1-yl)pentan-1-one
CID 20206816

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one (CID 67370388) is 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one is CCCCC(=O)C1(COC)C(C)=CCC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one?
The InChIKey is SJTLBROXWRQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-10-14(16)15(11-17-4)12(2)8-7-9-13(15)3/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one?
1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one is sourced from PubChem (CID 67370388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).