3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one

C18H30O2 — CID 67369622

IUPAC3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1C=CCC=C1CCOC
InChIInChI=1S/C18H30O2/c1-4-6-9-15(5-2)14-18(19)17-11-8-7-10-16(17)12-13-20-3/h8,10-11,15,17H,4-7,9,12-14H2,1-3H3
InChIKeyGQOFBSZVSOCSNX-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.70
Rot. Bonds10

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

3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one (PubChem CID 67369622) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
PubChem CID67369622
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCC(CC)CC(=O)C1C=CCC=C1CCOC
InChIInChI=1S/C18H30O2/c1-4-6-9-15(5-2)14-18(19)17-11-8-7-10-16(17)12-13-20-3/h8,10-11,15,17H,4-7,9,12-14H2,1-3H3
InChIKeyGQOFBSZVSOCSNX-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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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Related Compounds

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3-Methoxy-5-pentyl-2-cyclohexen-1-one
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Methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate
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(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 11243585
trans-7-Methoxymethyl-2-menthen-6-one
CID 129802683
(4E,8R)-8-(1-methoxy-2-methylpropan-2-yl)-5-methylcyclonon-4-en-1-one
CID 134879223
Ethyl 2-(cyclohexen-1-yl)hex-5-enoate
CID 134900907
9-(Methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one
CID 138966379
(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
CID 138966582
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-pent-4-enyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 9994307

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one (CID 67369622) is 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one is CCCCC(CC)CC(=O)C1C=CCC=C1CCOC.
What is the InChIKey of 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The InChIKey is GQOFBSZVSOCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-6-9-15(5-2)14-18(19)17-11-8-7-10-16(17)12-13-20-3/h8,10-11,15,17H,4-7,9,12-14H2,1-3H3.
What are the key properties of 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2-methoxyethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67369622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).