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

C17H28O2 — CID 67370630

IUPAC3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C=CC=C1C
InChIInChI=1S/C17H28O2/c1-5-7-10-15(6-2)12-16(18)17(13-19-4)11-8-9-14(17)3/h8-9,11,15H,5-7,10,12-13H2,1-4H3
InChIKeyRQUVPQUOQQGXBM-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.31
Rot. Bonds9

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

3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one (PubChem CID 67370630) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
PubChem CID67370630
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C=CC=C1C
InChIInChI=1S/C17H28O2/c1-5-7-10-15(6-2)12-16(18)17(13-19-4)11-8-9-14(17)3/h8-9,11,15H,5-7,10,12-13H2,1-4H3
InChIKeyRQUVPQUOQQGXBM-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one (CID 67370630) is 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one is CCCCC(CC)CC(=O)C1(COC)C=CC=C1C.
What is the InChIKey of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
The InChIKey is RQUVPQUOQQGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-7-10-15(6-2)12-16(18)17(13-19-4)11-8-9-14(17)3/h8-9,11,15H,5-7,10,12-13H2,1-4H3.
What are the key properties of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one?
3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.31, 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-methylcyclopenta-2,4-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67370630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).