dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol

C89H120O20 — CID 163854175

IUPACdimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol
SMILESCC(O)COC(C)COc1ccccc1.CC(O)COc1ccccc1.CCCCC(CC)COC(=O)c1ccccc1.CCCCCCOC(=O)c1ccccc1.CCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC.OCCOCCOc1ccccc1.OCCOc1ccccc1
InChIInChI=1S/C15H22O2.C13H18O2.C12H18O3.C12H16O2.C10H10O4.C10H14O3.C9H12O2.C8H10O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-10(13)8-14-11(2)9-15-12-6-4-3-5-7-12;1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;11-6-7-12-8-9-13-10-4-2-1-3-5-10;1-8(10)7-11-9-5-3-2-4-6-9;9-6-7-10-8-4-2-1-3-5-8/h6-8,10-11,13H,3-5,9,12H2,1-2H3;5-7,9-10H,2-4,8,11H2,1H3;3-7,10-11,13H,8-9H2,1-2H3;4-6,8-9H,2-3,7,10H2,1H3;3-6H,1-2H3;1-5,11H,6-9H2;2-6,8,10H,7H2,1H3;1-5,9H,6-7H2
InChIKeyOWWRQDULTXGRGN-UHFFFAOYSA-N
MW1509.92 g/mol
LogP17.21
Rot. Bonds38

About dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol

dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol (PubChem CID 163854175) has the molecular formula C89H120O20 and a molecular weight of 1509.92 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol
PubChem CID163854175
Molecular FormulaC89H120O20
Molecular Weight1509.92 g/mol
Exact Mass1508.84
IUPAC Namedimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol
SMILESCC(O)COC(C)COc1ccccc1.CC(O)COc1ccccc1.CCCCC(CC)COC(=O)c1ccccc1.CCCCCCOC(=O)c1ccccc1.CCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC.OCCOCCOc1ccccc1.OCCOc1ccccc1
InChIInChI=1S/C15H22O2.C13H18O2.C12H18O3.C12H16O2.C10H10O4.C10H14O3.C9H12O2.C8H10O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-10(13)8-14-11(2)9-15-12-6-4-3-5-7-12;1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;11-6-7-12-8-9-13-10-4-2-1-3-5-10;1-8(10)7-11-9-5-3-2-4-6-9;9-6-7-10-8-4-2-1-3-5-8/h6-8,10-11,13H,3-5,9,12H2,1-2H3;5-7,9-10H,2-4,8,11H2,1H3;3-7,10-11,13H,8-9H2,1-2H3;4-6,8-9H,2-3,7,10H2,1H3;3-6H,1-2H3;1-5,11H,6-9H2;2-6,8,10H,7H2,1H3;1-5,9H,6-7H2
InChIKeyOWWRQDULTXGRGN-UHFFFAOYSA-N
XLogP17.21
TPSA267.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.92
LogP ≤ 517.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol with MolForge

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Related Compounds

1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362
undecyl 4-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]phenyl]benzoyl]oxyphenyl]benzoate
CID 101034130
2-benzofuran-1,3-dione;benzoic acid;bis(2-ethylhexyl) benzene-1,2-dicarboxylate;bis(2-ethylhexyl) benzene-1,4-dicarboxylate;bis(2-ethylhexyl) decanedioate;bis(2-ethyloctyl) benzene-1,2-dicarboxylate;bis(5-methylhexyl) benzene-1,2-dicarboxylate;bis(7-methyloctyl) benzene-1,2-dicarboxylate;2,2-dihydroperoxybutane;dimethyl benzene-1,2-dicarboxylate;dimethyl decanedioate;dimethyl hexanedioate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;triphenyl phosphate;tris(4-methylphenyl) phosphate
CID 159201430
[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;pentyl benzoate
CID 88992818
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
CID 175732668
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol (CID 163854175) is dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol is CC(O)COC(C)COc1ccccc1.CC(O)COc1ccccc1.CCCCC(CC)COC(=O)c1ccccc1.CCCCCCOC(=O)c1ccccc1.CCCCCOC(=O)c1ccccc1.COC(=O)c1ccccc1C(=O)OC.OCCOCCOc1ccccc1.OCCOc1ccccc1.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol?
The InChIKey is OWWRQDULTXGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C13H18O2.C12H18O3.C12H16O2.C10H10O4.C10H14O3.C9H12O2.C8H10O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14;1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-10(13)8-14-11(2)9-15-12-6-4-3-5-7-12;1-2-3-7-10-14-12(13)11-8-5-4-6-9-11;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;11-6-7-12-8-9-13-10-4-2-1-3-5-10;1-8(10)7-11-9-5-3-2-4-6-9;9-6-7-10-8-4-2-1-3-5-8/h6-8,10-11,13H,3-5,9,12H2,1-2H3;5-7,9-10H,2-4,8,11H2,1H3;3-7,10-11,13H,8-9H2,1-2H3;4-6,8-9H,2-3,7,10H2,1H3;3-6H,1-2H3;1-5,11H,6-9H2;2-6,8,10H,7H2,1H3;1-5,9H,6-7H2.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol?
dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol has a molecular weight of 1509.92 g/mol, XLogP of 17.21, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;2-ethylhexyl benzoate;hexyl benzoate;pentyl benzoate;2-phenoxyethanol;2-(2-phenoxyethoxy)ethanol;1-phenoxypropan-2-ol;1-(1-phenoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 163854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).