6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate

C36H34O7 — CID 22075885

IUPAC6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate
SMILESO=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2cccc3c2C(=O)c2cc4ccccc4cc2C3=O)cc1
InChIInChI=1S/C36H34O7/c37-34-28-12-9-13-31(33(28)35(38)30-23-26-11-4-3-10-25(26)22-29(30)34)43-27-17-15-24(16-18-27)36(39)42-21-7-2-1-6-19-40-32-14-5-8-20-41-32/h3-4,9-13,15-18,22-23,32H,1-2,5-8,14,19-21H2
InChIKeyDHJAAJWAKGAFEO-UHFFFAOYSA-N
MW578.66 g/mol
LogP7.67
Rot. Bonds11

About 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate

6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate (PubChem CID 22075885) has the molecular formula C36H34O7 and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate.

Molecular Properties

Compound Name6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate
PubChem CID22075885
Molecular FormulaC36H34O7
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate
SMILESO=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2cccc3c2C(=O)c2cc4ccccc4cc2C3=O)cc1
InChIInChI=1S/C36H34O7/c37-34-28-12-9-13-31(33(28)35(38)30-23-26-11-4-3-10-25(26)22-29(30)34)43-27-17-15-24(16-18-27)36(39)42-21-7-2-1-6-19-40-32-14-5-8-20-41-32/h3-4,9-13,15-18,22-23,32H,1-2,5-8,14,19-21H2
InChIKeyDHJAAJWAKGAFEO-UHFFFAOYSA-N
XLogP7.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate?
The IUPAC name of 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate (CID 22075885) is 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate.
What is the SMILES notation for 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate?
The canonical SMILES for 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate is O=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2cccc3c2C(=O)c2cc4ccccc4cc2C3=O)cc1.
What is the InChIKey of 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate?
The InChIKey is DHJAAJWAKGAFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O7/c37-34-28-12-9-13-31(33(28)35(38)30-23-26-11-4-3-10-25(26)22-29(30)34)43-27-17-15-24(16-18-27)36(39)42-21-7-2-1-6-19-40-32-14-5-8-20-41-32/h3-4,9-13,15-18,22-23,32H,1-2,5-8,14,19-21H2.
What are the key properties of 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate?
6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate has a molecular weight of 578.66 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate is sourced from PubChem (CID 22075885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).