(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate

C56H86O6 — CID 155660059

IUPAC(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)CCOc2c3ccccc3c(OCCC(=O)OC3CCC(CCCCCCCCCCCC)CC3)c3ccccc23)CC1
InChIInChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-27-45-33-37-47(38-34-45)61-53(57)41-43-59-55-49-29-23-25-31-51(49)56(52-32-26-24-30-50(52)55)60-44-42-54(58)62-48-39-35-46(36-40-48)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,45-48H,3-22,27-28,33-44H2,1-2H3
InChIKeyPEZWUVXRROXMJI-UHFFFAOYSA-N
MW855.30 g/mol
LogP16.36
Rot. Bonds32

About (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate

(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate (PubChem CID 155660059) has the molecular formula C56H86O6 and a molecular weight of 855.30 g/mol. Its IUPAC name is (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate.

Molecular Properties

Compound Name(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate
PubChem CID155660059
Molecular FormulaC56H86O6
Molecular Weight855.30 g/mol
Exact Mass854.64
IUPAC Name(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)CCOc2c3ccccc3c(OCCC(=O)OC3CCC(CCCCCCCCCCCC)CC3)c3ccccc23)CC1
InChIInChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-27-45-33-37-47(38-34-45)61-53(57)41-43-59-55-49-29-23-25-31-51(49)56(52-32-26-24-30-50(52)55)60-44-42-54(58)62-48-39-35-46(36-40-48)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,45-48H,3-22,27-28,33-44H2,1-2H3
InChIKeyPEZWUVXRROXMJI-UHFFFAOYSA-N
XLogP16.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.30
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate with MolForge

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Related Compounds

cyclopentyl 3-[10-(3-cyclopentyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
CID 155659985
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
cyclopropyl decanoate
CID 154321154
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
9,10-dioctoxyanthracene
CID 21304201
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
CID 155660078
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671

Frequently Asked Questions

What is the IUPAC name of (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The IUPAC name of (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate (CID 155660059) is (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate.
What is the SMILES notation for (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The canonical SMILES for (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate is CCCCCCCCCCCCC1CCC(OC(=O)CCOc2c3ccccc3c(OCCC(=O)OC3CCC(CCCCCCCCCCCC)CC3)c3ccccc23)CC1.
What is the InChIKey of (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
The InChIKey is PEZWUVXRROXMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86O6/c1-3-5-7-9-11-13-15-17-19-21-27-45-33-37-47(38-34-45)61-53(57)41-43-59-55-49-29-23-25-31-51(49)56(52-32-26-24-30-50(52)55)60-44-42-54(58)62-48-39-35-46(36-40-48)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,45-48H,3-22,27-28,33-44H2,1-2H3.
What are the key properties of (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate?
(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate has a molecular weight of 855.30 g/mol, XLogP of 16.36, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate is sourced from PubChem (CID 155660059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).