1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one

C18H30O2 — CID 67368884

IUPAC1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1(COC)C(C)=CC=C1C
InChIInChI=1S/C18H30O2/c1-5-6-7-8-9-10-11-17(19)18(14-20-4)15(2)12-13-16(18)3/h12-13H,5-11,14H2,1-4H3
InChIKeyXPWPHBGNUXAQPV-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.85
Rot. Bonds10

About 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one

1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one (PubChem CID 67368884) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one
PubChem CID67368884
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1(COC)C(C)=CC=C1C
InChIInChI=1S/C18H30O2/c1-5-6-7-8-9-10-11-17(19)18(14-20-4)15(2)12-13-16(18)3/h12-13H,5-11,14H2,1-4H3
InChIKeyXPWPHBGNUXAQPV-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-acetyl-2-butylcycloprop-2-ene-1-carboxylate
CID 85879346
methyl (1R)-1-(cyclopenten-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349570
methyl (1R)-1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349574
Methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate
CID 134995391
Cyclopropene, 1-(3-acetoxy-1,1-dimethylhexan-5-onyl)-2-isopropenyl-
CID 539232
Ethyl 1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
CID 14264688
1-(2,8,8-Trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
CID 71439483
5-Methoxy-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexan-3-one
CID 58937308
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-[2-(2-Methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67368362
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67368364

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one (CID 67368884) is 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one is CCCCCCCCC(=O)C1(COC)C(C)=CC=C1C.
What is the InChIKey of 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one?
The InChIKey is XPWPHBGNUXAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-6-7-8-9-10-11-17(19)18(14-20-4)15(2)12-13-16(18)3/h12-13H,5-11,14H2,1-4H3.
What are the key properties of 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one?
1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one is sourced from PubChem (CID 67368884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).