3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one

C19H36O2 — CID 66919797

IUPAC3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)CCCC1C
InChIInChI=1S/C19H36O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h15-17H,6-14H2,1-5H3
InChIKeyKGMDHHARXQZFJT-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.25
Rot. Bonds9

About 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one

3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one (PubChem CID 66919797) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one
PubChem CID66919797
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C(C)CCCC1C
InChIInChI=1S/C19H36O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h15-17H,6-14H2,1-5H3
InChIKeyKGMDHHARXQZFJT-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]methanone
CID 174733634
2-cyclopropyl-5-ethylnonan-3-one
CID 114963721
3-ethyl-1-[1-(methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
CID 67370630
3-ethyl-1-[2-(2-methoxyethyl)cyclohexyl]heptan-1-one
CID 66919623
3-ethyl-1-(1-pyrrolidin-1-ylcyclopentyl)heptan-1-one
CID 79058691
1-(azetidin-3-yl)-4-ethyloctan-2-one
CID 116582162
methyl 4-ethyl-2-oxooctanoate
CID 87175100
2-ethylhexyl 3-methoxypyrrolidine-1-carboxylate
CID 108730557
1-(3-aminooxolan-3-yl)-3-ethylheptan-1-one
CID 116579447
2-(2-ethylhexyl)cyclopentane-1-carboxylic acid
CID 81008544
3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700585
3-ethylheptaneperoxoic acid
CID 54542102

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one (CID 66919797) is 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one is CCCCC(CC)CC(=O)C1(COC)C(C)CCCC1C.
What is the InChIKey of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one?
The InChIKey is KGMDHHARXQZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-6-8-12-17(7-2)13-18(20)19(14-21-5)15(3)10-9-11-16(19)4/h15-17H,6-14H2,1-5H3.
What are the key properties of 3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one?
3-ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexyl]heptan-1-one has a molecular weight of 296.50 g/mol, XLogP of 5.25, 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-dimethylcyclohexyl]heptan-1-one is sourced from PubChem (CID 66919797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).