3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene

C20H25NO2 — CID 143748205

IUPAC3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.Cc1c(NC(C)C2=CCC=C2)c(=O)c1=O
InChIInChI=1S/C12H13NO2.C8H12/c1-7-10(12(15)11(7)14)13-8(2)9-5-3-4-6-9;1-4-6-8(3)7-5-2/h3,5-6,8,13H,4H2,1-2H3;4-7H,1H2,2-3H3/b;7-5-,8-6-
InChIKeyPHPKVNADIGCSEY-UVZMSKQSSA-N
MW311.43 g/mol
LogP3.97
Rot. Bonds5

About 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene

3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene (PubChem CID 143748205) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene
PubChem CID143748205
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C=C/C.Cc1c(NC(C)C2=CCC=C2)c(=O)c1=O
InChIInChI=1S/C12H13NO2.C8H12/c1-7-10(12(15)11(7)14)13-8(2)9-5-3-4-6-9;1-4-6-8(3)7-5-2/h3,5-6,8,13H,4H2,1-2H3;4-7H,1H2,2-3H3/b;7-5-,8-6-
InChIKeyPHPKVNADIGCSEY-UVZMSKQSSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The IUPAC name of 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene (CID 143748205) is 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene.
What is the SMILES notation for 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The canonical SMILES for 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C=C/C.Cc1c(NC(C)C2=CCC=C2)c(=O)c1=O.
What is the InChIKey of 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene?
The InChIKey is PHPKVNADIGCSEY-UVZMSKQSSA-N. The full InChI is InChI=1S/C12H13NO2.C8H12/c1-7-10(12(15)11(7)14)13-8(2)9-5-3-4-6-9;1-4-6-8(3)7-5-2/h3,5-6,8,13H,4H2,1-2H3;4-7H,1H2,2-3H3/b;7-5-,8-6-.
What are the key properties of 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene?
3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene has a molecular weight of 311.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 143748205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).