4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one

C18H25NO2 — CID 3149364

IUPAC4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one
SMILESCCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C
InChIInChI=1S/C18H25NO2/c1-5-7-8-12-19-13(3)17-15(20)10-9-11-16(21-6-2)18(17)14(19)4/h9-11H,5-8,12H2,1-4H3
InChIKeySDWPXJUXCLOURP-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.21
Rot. Bonds6

About 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one

4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one (PubChem CID 3149364) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one
PubChem CID3149364
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one
SMILESCCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C
InChIInChI=1S/C18H25NO2/c1-5-7-8-12-19-13(3)17-15(20)10-9-11-16(21-6-2)18(17)14(19)4/h9-11H,5-8,12H2,1-4H3
InChIKeySDWPXJUXCLOURP-UHFFFAOYSA-N
XLogP4.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one (CID 3149364) is 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one is CCCCCn1c(C)c2c(OCC)cccc(=O)c2c1C.
What is the InChIKey of 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one?
The InChIKey is SDWPXJUXCLOURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-7-8-12-19-13(3)17-15(20)10-9-11-16(21-6-2)18(17)14(19)4/h9-11H,5-8,12H2,1-4H3.
What are the key properties of 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one?
4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one has a molecular weight of 287.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,3-dimethyl-2-pentylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 3149364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).