6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate

C38H52O8 — CID 123926163

IUPAC6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate
SMILESCCC(C)(CC)OCCCCCCOC(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)C(C)(CC)CC)cc1C2=O
InChIInChI=1S/C38H52O8/c1-9-37(7,10-2)35(41)25(5)45-27-17-19-29-31(23-27)33(39)30-20-18-28(24-32(30)34(29)40)46-26(6)36(42)43-21-15-13-14-16-22-44-38(8,11-3)12-4/h17-20,23-26H,9-16,21-22H2,1-8H3
InChIKeyKOFOBCROINRZHS-UHFFFAOYSA-N
MW636.83 g/mol
LogP8.09
Rot. Bonds19

About 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate

6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate (PubChem CID 123926163) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate.

Molecular Properties

Compound Name6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate
PubChem CID123926163
Molecular FormulaC38H52O8
Molecular Weight636.83 g/mol
Exact Mass636.37
IUPAC Name6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate
SMILESCCC(C)(CC)OCCCCCCOC(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)C(C)(CC)CC)cc1C2=O
InChIInChI=1S/C38H52O8/c1-9-37(7,10-2)35(41)25(5)45-27-17-19-29-31(23-27)33(39)30-20-18-28(24-32(30)34(29)40)46-26(6)36(42)43-21-15-13-14-16-22-44-38(8,11-3)12-4/h17-20,23-26H,9-16,21-22H2,1-8H3
InChIKeyKOFOBCROINRZHS-UHFFFAOYSA-N
XLogP8.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate with MolForge

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Related Compounds

2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoic acid
CID 143753089
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
octyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-[1-(6-methylheptoxy)-1-oxopropan-2-yl]oxyphenyl]-6-[2-hydroxy-4-(1-octoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 169156365
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
CID 71032617
CID 88940979
CID 88940979
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate?
The IUPAC name of 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate (CID 123926163) is 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate.
What is the SMILES notation for 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate?
The canonical SMILES for 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate is CCC(C)(CC)OCCCCCCOC(=O)C(C)Oc1ccc2c(c1)C(=O)c1ccc(OC(C)C(=O)C(C)(CC)CC)cc1C2=O.
What is the InChIKey of 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate?
The InChIKey is KOFOBCROINRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O8/c1-9-37(7,10-2)35(41)25(5)45-27-17-19-29-31(23-27)33(39)30-20-18-28(24-32(30)34(29)40)46-26(6)36(42)43-21-15-13-14-16-22-44-38(8,11-3)12-4/h17-20,23-26H,9-16,21-22H2,1-8H3.
What are the key properties of 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate?
6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate has a molecular weight of 636.83 g/mol, XLogP of 8.09, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpentan-3-yloxy)hexyl 2-[6-(4-ethyl-4-methyl-3-oxohexan-2-yl)oxy-9,10-dioxoanthracen-2-yl]oxypropanoate is sourced from PubChem (CID 123926163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).