(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate

C24H22O4 — CID 95931126

IUPAC(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate
SMILESCC1=Cc2cc3c(c(OC(=O)C(C)(C)C)c2CC1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C24H22O4/c1-13-9-10-15-14(11-13)12-18-19(22(15)28-23(27)24(2,3)4)21(26)17-8-6-5-7-16(17)20(18)25/h5-8,11-12H,9-10H2,1-4H3
InChIKeyDVITXSSNOCMCBF-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.76
Rot. Bonds1

About (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate

(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate (PubChem CID 95931126) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate
PubChem CID95931126
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate
SMILESCC1=Cc2cc3c(c(OC(=O)C(C)(C)C)c2CC1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C24H22O4/c1-13-9-10-15-14(11-13)12-18-19(22(15)28-23(27)24(2,3)4)21(26)17-8-6-5-7-16(17)20(18)25/h5-8,11-12H,9-10H2,1-4H3
InChIKeyDVITXSSNOCMCBF-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate (CID 95931126) is (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate is CC1=Cc2cc3c(c(OC(=O)C(C)(C)C)c2CC1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate?
The InChIKey is DVITXSSNOCMCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-13-9-10-15-14(11-13)12-18-19(22(15)28-23(27)24(2,3)4)21(26)17-8-6-5-7-16(17)20(18)25/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate?
(2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate has a molecular weight of 374.44 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6,11-dioxo-3,4-dihydrotetracen-5-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 95931126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).