(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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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).