2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one

C54H84O2 — CID 169448216

IUPAC2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one
SMILESCC(C)=CCC1(CC=C(C)C)CC=C2OC(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C2(CC=C(C)C)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C54H84O2/c1-39(2)19-29-50(30-20-40(3)4)31-28-48-54(38-27-47(17)18,52(50,34-23-43(9)10)35-24-44(11)12)49(55)51(32-21-41(5)6,33-22-42(7)8)53(56-48,36-25-45(13)14)37-26-46(15)16/h19-28H,29-38H2,1-18H3
InChIKeyNLIONVVRLFXLPA-UHFFFAOYSA-N
MW765.26 g/mol
LogP16.76
Rot. Bonds18

About 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one

2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one (PubChem CID 169448216) has the molecular formula C54H84O2 and a molecular weight of 765.26 g/mol. Its IUPAC name is 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one.

Molecular Properties

Compound Name2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one
PubChem CID169448216
Molecular FormulaC54H84O2
Molecular Weight765.26 g/mol
Exact Mass764.65
IUPAC Name2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one
SMILESCC(C)=CCC1(CC=C(C)C)CC=C2OC(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C2(CC=C(C)C)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C54H84O2/c1-39(2)19-29-50(30-20-40(3)4)31-28-48-54(38-27-47(17)18,52(50,34-23-43(9)10)35-24-44(11)12)49(55)51(32-21-41(5)6,33-22-42(7)8)53(56-48,36-25-45(13)14)37-26-46(15)16/h19-28H,29-38H2,1-18H3
InChIKeyNLIONVVRLFXLPA-UHFFFAOYSA-N
XLogP16.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one?
The IUPAC name of 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one (CID 169448216) is 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one.
What is the SMILES notation for 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one?
The canonical SMILES for 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one is CC(C)=CCC1(CC=C(C)C)CC=C2OC(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C2(CC=C(C)C)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one?
The InChIKey is NLIONVVRLFXLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O2/c1-39(2)19-29-50(30-20-40(3)4)31-28-48-54(38-27-47(17)18,52(50,34-23-43(9)10)35-24-44(11)12)49(55)51(32-21-41(5)6,33-22-42(7)8)53(56-48,36-25-45(13)14)37-26-46(15)16/h19-28H,29-38H2,1-18H3.
What are the key properties of 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one?
2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one has a molecular weight of 765.26 g/mol, XLogP of 16.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4a,5,5,6,6-nonakis(3-methylbut-2-enyl)-7H-chromen-4-one is sourced from PubChem (CID 169448216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).