1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate

C41H56O6 — CID 155660006

IUPAC1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate
SMILESCCCCCc1ccc2c(OCC(=O)OC(C)CC3CCCCC3)c3ccccc3c(OCC(=O)OC(C)CC3CCCCC3)c2c1
InChIInChI=1S/C41H56O6/c1-4-5-8-15-33-22-23-36-37(26-33)41(45-28-39(43)47-30(3)25-32-18-11-7-12-19-32)35-21-14-13-20-34(35)40(36)44-27-38(42)46-29(2)24-31-16-9-6-10-17-31/h13-14,20-23,26,29-32H,4-12,15-19,24-25,27-28H2,1-3H3
InChIKeyTWZUGAWZZPPWEM-UHFFFAOYSA-N
MW644.89 g/mol
LogP10.29
Rot. Bonds16

About 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate

1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate (PubChem CID 155660006) has the molecular formula C41H56O6 and a molecular weight of 644.89 g/mol. Its IUPAC name is 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate.

Molecular Properties

Compound Name1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate
PubChem CID155660006
Molecular FormulaC41H56O6
Molecular Weight644.89 g/mol
Exact Mass644.41
IUPAC Name1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate
SMILESCCCCCc1ccc2c(OCC(=O)OC(C)CC3CCCCC3)c3ccccc3c(OCC(=O)OC(C)CC3CCCCC3)c2c1
InChIInChI=1S/C41H56O6/c1-4-5-8-15-33-22-23-36-37(26-33)41(45-28-39(43)47-30(3)25-32-18-11-7-12-19-32)35-21-14-13-20-34(35)40(36)44-27-38(42)46-29(2)24-31-16-9-6-10-17-31/h13-14,20-23,26,29-32H,4-12,15-19,24-25,27-28H2,1-3H3
InChIKeyTWZUGAWZZPPWEM-UHFFFAOYSA-N
XLogP10.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 510.29
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

cyclohexylmethyl 5-[10-[5-(cyclohexylmethoxy)-5-oxopentoxy]-3-pentylanthracen-9-yl]oxypentanoate
CID 155659884
9,10-bis(2-methoxyethoxy)-2-octadecylanthracene
CID 139845343
1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate
CID 155659899
2-pentyl-9,10-bis(propoxymethoxy)anthracene
CID 152708023
2-cyclohexyl-9,10-di(nonoxy)anthracene
CID 143598895
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
CID 139775027
9,10-bis(cyclohexylsulfanylmethoxy)-2-ethylanthracene
CID 139902000
propan-2-yl 2-[3-[2-(6-butylnaphthalen-1-yl)-2-oxoethyl]phenoxy]acetate
CID 157170109
18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
CID 177490465
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate?
The IUPAC name of 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate (CID 155660006) is 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate.
What is the SMILES notation for 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate?
The canonical SMILES for 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate is CCCCCc1ccc2c(OCC(=O)OC(C)CC3CCCCC3)c3ccccc3c(OCC(=O)OC(C)CC3CCCCC3)c2c1.
What is the InChIKey of 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate?
The InChIKey is TWZUGAWZZPPWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O6/c1-4-5-8-15-33-22-23-36-37(26-33)41(45-28-39(43)47-30(3)25-32-18-11-7-12-19-32)35-21-14-13-20-34(35)40(36)44-27-38(42)46-29(2)24-31-16-9-6-10-17-31/h13-14,20-23,26,29-32H,4-12,15-19,24-25,27-28H2,1-3H3.
What are the key properties of 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate?
1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate has a molecular weight of 644.89 g/mol, XLogP of 10.29, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpropan-2-yl 2-[10-[2-(1-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-3-pentylanthracen-9-yl]oxyacetate is sourced from PubChem (CID 155660006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).