benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate

C28H36O8 — CID 126508479

IUPACbenzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
SMILESCCOC(=O)CCCCCOc1cc(C(=O)OCc2ccccc2)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36O8/c1-5-32-25(29)14-10-7-11-17-33-24-18-22(27(31)35-19-21-12-8-6-9-13-21)15-16-23(24)34-20-26(30)36-28(2,3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14,17,19-20H2,1-4H3
InChIKeyHIHNVHCQEJCHLU-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.27
Rot. Bonds14

About benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate

benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate (PubChem CID 126508479) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
PubChem CID126508479
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Namebenzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
SMILESCCOC(=O)CCCCCOc1cc(C(=O)OCc2ccccc2)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36O8/c1-5-32-25(29)14-10-7-11-17-33-24-18-22(27(31)35-19-21-12-8-6-9-13-21)15-16-23(24)34-20-26(30)36-28(2,3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14,17,19-20H2,1-4H3
InChIKeyHIHNVHCQEJCHLU-UHFFFAOYSA-N
XLogP5.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate
CID 68545738
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
CID 11512186
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The IUPAC name of benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate (CID 126508479) is benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate.
What is the SMILES notation for benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The canonical SMILES for benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate is CCOC(=O)CCCCCOc1cc(C(=O)OCc2ccccc2)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
The InChIKey is HIHNVHCQEJCHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-5-32-25(29)14-10-7-11-17-33-24-18-22(27(31)35-19-21-12-8-6-9-13-21)15-16-23(24)34-20-26(30)36-28(2,3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14,17,19-20H2,1-4H3.
What are the key properties of benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate?
benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate has a molecular weight of 500.59 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate is sourced from PubChem (CID 126508479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).