6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione

C21H26O3 — CID 143079466

IUPAC6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)C3=C2C=C(C)CC3)C1=O
InChIInChI=1S/C21H26O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h11-12H,5-10H2,1-4H3
InChIKeyAWMLSLGFBVYISO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.74
Rot. Bonds4

About 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione

6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione (PubChem CID 143079466) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione
PubChem CID143079466
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)C3=C2C=C(C)CC3)C1=O
InChIInChI=1S/C21H26O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h11-12H,5-10H2,1-4H3
InChIKeyAWMLSLGFBVYISO-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione (CID 143079466) is 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione is CCCCCC1=CC(=O)C2=C(OC(C)(C)C3=C2C=C(C)CC3)C1=O.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione?
The InChIKey is AWMLSLGFBVYISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h11-12H,5-10H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione?
6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione has a molecular weight of 326.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione is sourced from PubChem (CID 143079466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).