1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline

C21H27NO2 — CID 169248931

IUPAC1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline
SMILESCC.CC(=O)OC(C)=C1C=CC=C1.CC1=NCCc2ccccc21
InChIInChI=1S/C10H11N.C9H10O2.C2H6/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7(11-8(2)10)9-5-3-4-6-9;1-2/h2-5H,6-7H2,1H3;3-6H,1-2H3;1-2H3
InChIKeyGEIMNIGSBMXEIO-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.03
Rot. Bonds1

About 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline

1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline (PubChem CID 169248931) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline
PubChem CID169248931
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline
SMILESCC.CC(=O)OC(C)=C1C=CC=C1.CC1=NCCc2ccccc21
InChIInChI=1S/C10H11N.C9H10O2.C2H6/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7(11-8(2)10)9-5-3-4-6-9;1-2/h2-5H,6-7H2,1H3;3-6H,1-2H3;1-2H3
InChIKeyGEIMNIGSBMXEIO-UHFFFAOYSA-N
XLogP5.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline (CID 169248931) is 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline is CC.CC(=O)OC(C)=C1C=CC=C1.CC1=NCCc2ccccc21.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline?
The InChIKey is GEIMNIGSBMXEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C9H10O2.C2H6/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7(11-8(2)10)9-5-3-4-6-9;1-2/h2-5H,6-7H2,1H3;3-6H,1-2H3;1-2H3.
What are the key properties of 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline?
1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline has a molecular weight of 325.45 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-ylideneethyl acetate;ethane;1-methyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 169248931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).