3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one

C19H32O2 — CID 67368141

IUPAC3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h10-11,17H,6-9,12-14H2,1-5H3
InChIKeyUYVRZRSCAOSMAN-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.09
Rot. Bonds9

About 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one

3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one (PubChem CID 67368141) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
PubChem CID67368141
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)=CCC=C1C
InChIInChI=1S/C19H32O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h10-11,17H,6-9,12-14H2,1-5H3
InChIKeyUYVRZRSCAOSMAN-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one (CID 67368141) is 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one is CCCCC(CC)CC(=O)C1(COC)C(C)=CCC=C1C.
What is the InChIKey of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The InChIKey is UYVRZRSCAOSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h10-11,17H,6-9,12-14H2,1-5H3.
What are the key properties of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one?
3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one has a molecular weight of 292.46 g/mol, XLogP of 5.09, 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)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67368141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).