tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate

C32H40O10 — CID 160602880

IUPACtert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCOCCOCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C32H40O10/c1-32(2,3)42-27(36)12-5-7-14-40-16-18-41-17-15-39-13-6-4-10-24(33)21-19-23-29(26(35)20-21)31(38)28-22(30(23)37)9-8-11-25(28)34/h8-9,11,19-20,34-35H,4-7,10,12-18H2,1-3H3
InChIKeyKLELMSCFUFCQEQ-UHFFFAOYSA-N
MW584.66 g/mol
LogP4.79
Rot. Bonds17

About tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate

tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate (PubChem CID 160602880) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate
PubChem CID160602880
Molecular FormulaC32H40O10
Molecular Weight584.66 g/mol
Exact Mass584.26
IUPAC Nametert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCOCCOCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C32H40O10/c1-32(2,3)42-27(36)12-5-7-14-40-16-18-41-17-15-39-13-6-4-10-24(33)21-19-23-29(26(35)20-21)31(38)28-22(30(23)37)9-8-11-25(28)34/h8-9,11,19-20,34-35H,4-7,10,12-18H2,1-3H3
InChIKeyKLELMSCFUFCQEQ-UHFFFAOYSA-N
XLogP4.79
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate (CID 160602880) is tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate is CC(C)(C)OC(=O)CCCCOCCOCCOCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
The InChIKey is KLELMSCFUFCQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O10/c1-32(2,3)42-27(36)12-5-7-14-40-16-18-41-17-15-39-13-6-4-10-24(33)21-19-23-29(26(35)20-21)31(38)28-22(30(23)37)9-8-11-25(28)34/h8-9,11,19-20,34-35H,4-7,10,12-18H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate?
tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate has a molecular weight of 584.66 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate is sourced from PubChem (CID 160602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).