2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C22H24O3 — CID 87066774

IUPAC2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC(C)=C/C(C)=C\C1(C)OC2=C(CC1C)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H24O3/c1-13(2)10-14(3)12-22(5)15(4)11-18-20(24)19(23)16-8-6-7-9-17(16)21(18)25-22/h6-10,12,15H,11H2,1-5H3/b14-12-
InChIKeySMMFQMIQAWQMRC-OWBHPGMISA-N
MW336.43 g/mol
LogP4.89
Rot. Bonds2

About 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 87066774) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID87066774
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC(C)=C/C(C)=C\C1(C)OC2=C(CC1C)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H24O3/c1-13(2)10-14(3)12-22(5)15(4)11-18-20(24)19(23)16-8-6-7-9-17(16)21(18)25-22/h6-10,12,15H,11H2,1-5H3/b14-12-
InChIKeySMMFQMIQAWQMRC-OWBHPGMISA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'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 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 87066774) is 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC(C)=C/C(C)=C\C1(C)OC2=C(CC1C)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is SMMFQMIQAWQMRC-OWBHPGMISA-N. The full InChI is InChI=1S/C22H24O3/c1-13(2)10-14(3)12-22(5)15(4)11-18-20(24)19(23)16-8-6-7-9-17(16)21(18)25-22/h6-10,12,15H,11H2,1-5H3/b14-12-.
What are the key properties of 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 336.43 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-2,4-dimethylpenta-1,3-dienyl]-2,3-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 87066774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).