3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one

C18H30O2 — CID 67497368

IUPAC3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)=CC=C1C
InChIInChI=1S/C18H30O2/c1-6-8-9-16(7-2)12-17(19)18(13-20-5)14(3)10-11-15(18)4/h10-11,16H,6-9,12-13H2,1-5H3
InChIKeyMSYBHLXKXQNBIH-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.70
Rot. Bonds9

About 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one

3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one (PubChem CID 67497368) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one
PubChem CID67497368
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)=CC=C1C
InChIInChI=1S/C18H30O2/c1-6-8-9-16(7-2)12-17(19)18(13-20-5)14(3)10-11-15(18)4/h10-11,16H,6-9,12-13H2,1-5H3
InChIKeyMSYBHLXKXQNBIH-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
CID 146018137
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
Ethyl 3-oxo-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl]butanoate
CID 59254228
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
1-[2-(2-Methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]nonan-1-one
CID 67368883
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]nonan-1-one
CID 67368884
1-[2-(2-Methoxyethyl)cyclopenta-2,4-dien-1-yl]decan-1-one
CID 67368946
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]decan-1-one
CID 67368947
1-[2-(2-Methoxyethyl)-5-methylcyclopenta-2,4-dien-1-yl]-3,3-dimethylbutan-1-one
CID 67369062

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one (CID 67497368) is 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one is CCCCC(CC)CC(=O)C1(COC)C(C)=CC=C1C.
What is the InChIKey of 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The InChIKey is MSYBHLXKXQNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-8-9-16(7-2)12-17(19)18(13-20-5)14(3)10-11-15(18)4/h10-11,16H,6-9,12-13H2,1-5H3.
What are the key properties of 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one?
3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67497368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).