cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate

C43H60O6 — CID 155659884

IUPACcyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate
SMILESCCCCCc1ccc2c(OCCCCC(=O)OCC3CCCCC3)c3ccccc3c(OCCCCC(=O)OCC3CCCCC3)c2c1
InChIInChI=1S/C43H60O6/c1-2-3-6-17-33-26-27-38-39(30-33)43(47-29-16-14-25-41(45)49-32-35-20-9-5-10-21-35)37-23-12-11-22-36(37)42(38)46-28-15-13-24-40(44)48-31-34-18-7-4-8-19-34/h11-12,22-23,26-27,30,34-35H,2-10,13-21,24-25,28-29,31-32H2,1H3
InChIKeyHUAKKLKCRNTOHP-UHFFFAOYSA-N
MW672.95 g/mol
LogP11.07
Rot. Bonds20

About cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate

cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate (PubChem CID 155659884) has the molecular formula C43H60O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate.

Molecular Properties

Compound Namecyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate
PubChem CID155659884
Molecular FormulaC43H60O6
Molecular Weight672.95 g/mol
Exact Mass672.44
IUPAC Namecyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate
SMILESCCCCCc1ccc2c(OCCCCC(=O)OCC3CCCCC3)c3ccccc3c(OCCCCC(=O)OCC3CCCCC3)c2c1
InChIInChI=1S/C43H60O6/c1-2-3-6-17-33-26-27-38-39(30-33)43(47-29-16-14-25-41(45)49-32-35-20-9-5-10-21-35)37-23-12-11-22-36(37)42(38)46-28-15-13-24-40(44)48-31-34-18-7-4-8-19-34/h11-12,22-23,26-27,30,34-35H,2-10,13-21,24-25,28-29,31-32H2,1H3
InChIKeyHUAKKLKCRNTOHP-UHFFFAOYSA-N
XLogP11.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 511.07
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'}

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Related Compounds

1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate
CID 155660006
cyclohexylmethyl 3-[3-chloro-10-[3-(cyclohexylmethoxy)-3-oxopropoxy]anthracen-9-yl]oxypropanoate
CID 155659920
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
cyclobutylmethyl octanoate
CID 176885511
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
2-cyclohexyl-9,10-di(nonoxy)anthracene
CID 143598895
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
2-pentyl-9,10-bis(propoxymethoxy)anthracene
CID 152708023
cyclohexyl 5-[3-chloro-10-(5-cyclohexyloxy-5-oxopentoxy)anthracen-9-yl]oxypentanoate
CID 155659934

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate?
The IUPAC name of cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate (CID 155659884) is cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate.
What is the SMILES notation for cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate?
The canonical SMILES for cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate is CCCCCc1ccc2c(OCCCCC(=O)OCC3CCCCC3)c3ccccc3c(OCCCCC(=O)OCC3CCCCC3)c2c1.
What is the InChIKey of cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate?
The InChIKey is HUAKKLKCRNTOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O6/c1-2-3-6-17-33-26-27-38-39(30-33)43(47-29-16-14-25-41(45)49-32-35-20-9-5-10-21-35)37-23-12-11-22-36(37)42(38)46-28-15-13-24-40(44)48-31-34-18-7-4-8-19-34/h11-12,22-23,26-27,30,34-35H,2-10,13-21,24-25,28-29,31-32H2,1H3.
What are the key properties of cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate?
cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate has a molecular weight of 672.95 g/mol, XLogP of 11.07, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate is sourced from PubChem (CID 155659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).