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

C18H30O2 — CID 67369623

IUPAC3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C18H30O2/c1-5-7-11-16(6-2)13-17(19)18(14-20-4)12-9-8-10-15(18)3/h9-10,12,16H,5-8,11,13-14H2,1-4H3
InChIKeyHBVLGBJOHZLVNC-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.70
Rot. Bonds9

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

3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one (PubChem CID 67369623) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
PubChem CID67369623
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1(COC)C=CCC=C1C
InChIInChI=1S/C18H30O2/c1-5-7-11-16(6-2)13-17(19)18(14-20-4)12-9-8-10-15(18)3/h9-10,12,16H,5-8,11,13-14H2,1-4H3
InChIKeyHBVLGBJOHZLVNC-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

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-methylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one (CID 67369623) is 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one is CCCCC(CC)CC(=O)C1(COC)C=CCC=C1C.
What is the InChIKey of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one?
The InChIKey is HBVLGBJOHZLVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-7-11-16(6-2)13-17(19)18(14-20-4)12-9-8-10-15(18)3/h9-10,12,16H,5-8,11,13-14H2,1-4H3.
What are the key properties of 3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one?
3-ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-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-methylcyclohexa-2,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67369623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).