cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate

C40H52O6 — CID 19853938

IUPACcyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
SMILESCC(C)(CCCC(=O)OC1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(=O)OC3CCCCC3)ccc1C2=O
InChIInChI=1S/C40H52O6/c1-39(2,23-11-17-35(41)45-29-13-7-5-8-14-29)27-19-21-31-33(25-27)38(44)34-26-28(20-22-32(34)37(31)43)40(3,4)24-12-18-36(42)46-30-15-9-6-10-16-30/h19-22,25-26,29-30H,5-18,23-24H2,1-4H3
InChIKeyJPOZGVJOOQHULT-UHFFFAOYSA-N
MW628.85 g/mol
LogP9.11
Rot. Bonds12

About cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate

cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate (PubChem CID 19853938) has the molecular formula C40H52O6 and a molecular weight of 628.85 g/mol. Its IUPAC name is cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namecyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
PubChem CID19853938
Molecular FormulaC40H52O6
Molecular Weight628.85 g/mol
Exact Mass628.38
IUPAC Namecyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
SMILESCC(C)(CCCC(=O)OC1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(=O)OC3CCCCC3)ccc1C2=O
InChIInChI=1S/C40H52O6/c1-39(2,23-11-17-35(41)45-29-13-7-5-8-14-29)27-19-21-31-33(25-27)38(44)34-26-28(20-22-32(34)37(31)43)40(3,4)24-12-18-36(42)46-30-15-9-6-10-16-30/h19-22,25-26,29-30H,5-18,23-24H2,1-4H3
InChIKeyJPOZGVJOOQHULT-UHFFFAOYSA-N
XLogP9.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
oxan-4-yl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 19864992
2,7-bis(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
CID 134297768
dicyclohexyl pentanedioate
CID 15593941
butyl 7-(9,10-dioxoanthracen-2-yl)-3,7-dimethyloctanoate
CID 19854016
cyclododecyl 4-phenylbutanoate
CID 23159480
2-(2,6,7,7-tetramethylnonan-2-yl)-7-(2,6,7,7-tetramethyloctan-2-yl)anthracene-9,10-dione
CID 123933653
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
cyclopentadecyl 8-bromooctanoate
CID 171623648
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclopentyl 9-(1,3-dioxoisoindol-2-yl)decanoate
CID 57070379
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The IUPAC name of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate (CID 19853938) is cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate.
What is the SMILES notation for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The canonical SMILES for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate is CC(C)(CCCC(=O)OC1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(=O)OC3CCCCC3)ccc1C2=O.
What is the InChIKey of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The InChIKey is JPOZGVJOOQHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O6/c1-39(2,23-11-17-35(41)45-29-13-7-5-8-14-29)27-19-21-31-33(25-27)38(44)34-26-28(20-22-32(34)37(31)43)40(3,4)24-12-18-36(42)46-30-15-9-6-10-16-30/h19-22,25-26,29-30H,5-18,23-24H2,1-4H3.
What are the key properties of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate has a molecular weight of 628.85 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate is sourced from PubChem (CID 19853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).