(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate

C18H30O4 — CID 170111900

IUPAC(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate
SMILESCCC1OC(=O)C(C(=O)OC2(CC)CCCC2)C(C)CC1C
InChIInChI=1S/C18H30O4/c1-5-14-12(3)11-13(4)15(16(19)21-14)17(20)22-18(6-2)9-7-8-10-18/h12-15H,5-11H2,1-4H3
InChIKeyGKQAFJBJGATRKR-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.87
Rot. Bonds4

About (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate

(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate (PubChem CID 170111900) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate
PubChem CID170111900
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate
SMILESCCC1OC(=O)C(C(=O)OC2(CC)CCCC2)C(C)CC1C
InChIInChI=1S/C18H30O4/c1-5-14-12(3)11-13(4)15(16(19)21-14)17(20)22-18(6-2)9-7-8-10-18/h12-15H,5-11H2,1-4H3
InChIKeyGKQAFJBJGATRKR-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351568
(1-ethylcyclopentyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59170530
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
(1-ethylcyclohexyl) 4-(2-methylprop-2-enoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 89204018
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
CID 174261265
(1-ethylcyclopentyl) 2-(2-morpholin-4-ium-4-ylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168744026
(1-ethylcyclohexyl) 5,6-dimethylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 59130084
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one;tris(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);bis((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 158569339

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate (CID 170111900) is (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate is CCC1OC(=O)C(C(=O)OC2(CC)CCCC2)C(C)CC1C.
What is the InChIKey of (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate?
The InChIKey is GKQAFJBJGATRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-14-12(3)11-13(4)15(16(19)21-14)17(20)22-18(6-2)9-7-8-10-18/h12-15H,5-11H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate?
(1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 7-ethyl-4,6-dimethyl-2-oxooxepane-3-carboxylate is sourced from PubChem (CID 170111900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).