ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate

C30H38O6 — CID 156779096

IUPACethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
SMILESCCCCC(Oc1c2ccccc2c(OC(CCCC)C(=O)OCC)c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H38O6/c1-5-9-19-25(29(31)33-7-3)35-27-21-15-11-13-17-23(21)28(24-18-14-12-16-22(24)27)36-26(20-10-6-2)30(32)34-8-4/h11-18,25-26H,5-10,19-20H2,1-4H3
InChIKeyBZYCXZOMZKFFPC-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.99
Rot. Bonds14

About ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate

ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate (PubChem CID 156779096) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
PubChem CID156779096
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Nameethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
SMILESCCCCC(Oc1c2ccccc2c(OC(CCCC)C(=O)OCC)c2ccccc12)C(=O)OCC
InChIInChI=1S/C30H38O6/c1-5-9-19-25(29(31)33-7-3)35-27-21-15-11-13-17-23(21)28(24-18-14-12-16-22(24)27)36-26(20-10-6-2)30(32)34-8-4/h11-18,25-26H,5-10,19-20H2,1-4H3
InChIKeyBZYCXZOMZKFFPC-UHFFFAOYSA-N
XLogP6.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenoxydecanoate
CID 101000092
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
ethyl 2-(3,5-difluorophenoxy)hexanoate
CID 134817597
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
(2R)-2-phenoxyhexanoic acid
CID 71401043
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
phenyl 2-ethoxyhexanoate
CID 174752076
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
CID 23471007
5-[2-(chloromethyl)phenoxy]nonan-4-one
CID 174604718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate?
The IUPAC name of ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate (CID 156779096) is ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate.
What is the SMILES notation for ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate?
The canonical SMILES for ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate is CCCCC(Oc1c2ccccc2c(OC(CCCC)C(=O)OCC)c2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate?
The InChIKey is BZYCXZOMZKFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-5-9-19-25(29(31)33-7-3)35-27-21-15-11-13-17-23(21)28(24-18-14-12-16-22(24)27)36-26(20-10-6-2)30(32)34-8-4/h11-18,25-26H,5-10,19-20H2,1-4H3.
What are the key properties of ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate?
ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate has a molecular weight of 494.63 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate is sourced from PubChem (CID 156779096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).