bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene

C52H74O8 — CID 91250961

IUPACbis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
SMILESCCC(CC)(CC)OC(=O)c1ccccc1C(=O)OC(CC)(CC)CC.Cc1ccccc1C.O=C(OCC1CCCCC1)c1ccccc1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H30O4.C22H34O4.C8H10/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-7-21(8-2,9-3)25-19(23)17-15-13-14-16-18(17)20(24)26-22(10-4,11-5)12-6;1-7-5-3-4-6-8(7)2/h7-8,13-14,17-18H,1-6,9-12,15-16H2;13-16H,7-12H2,1-6H3;3-6H,1-2H3
InChIKeyVLISRCMQYGDUMD-UHFFFAOYSA-N
MW827.16 g/mol
LogP13.40
Rot. Bonds16

About bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene

bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene (PubChem CID 91250961) has the molecular formula C52H74O8 and a molecular weight of 827.16 g/mol. Its IUPAC name is bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene.

Molecular Properties

Compound Namebis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
PubChem CID91250961
Molecular FormulaC52H74O8
Molecular Weight827.16 g/mol
Exact Mass826.54
IUPAC Namebis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
SMILESCCC(CC)(CC)OC(=O)c1ccccc1C(=O)OC(CC)(CC)CC.Cc1ccccc1C.O=C(OCC1CCCCC1)c1ccccc1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H30O4.C22H34O4.C8H10/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-7-21(8-2,9-3)25-19(23)17-15-13-14-16-18(17)20(24)26-22(10-4,11-5)12-6;1-7-5-3-4-6-8(7)2/h7-8,13-14,17-18H,1-6,9-12,15-16H2;13-16H,7-12H2,1-6H3;3-6H,1-2H3
InChIKeyVLISRCMQYGDUMD-UHFFFAOYSA-N
XLogP13.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.16
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
1-O-(cyclohexylmethyl) 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423686
cyclopentylmethyl 2-amino-6-methylbenzoate
CID 61343221
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838
cyclopentylmethyl 2-fluoro-5-methylbenzoate
CID 62958889
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
CID 11723416
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
cyclohexylmethyl 2-amino-6-ethoxybenzoate
CID 81414123

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene?
The IUPAC name of bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene (CID 91250961) is bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene.
What is the SMILES notation for bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene?
The canonical SMILES for bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene is CCC(CC)(CC)OC(=O)c1ccccc1C(=O)OC(CC)(CC)CC.Cc1ccccc1C.O=C(OCC1CCCCC1)c1ccccc1C(=O)OCC1CCCCC1.
What is the InChIKey of bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene?
The InChIKey is VLISRCMQYGDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4.C22H34O4.C8H10/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-7-21(8-2,9-3)25-19(23)17-15-13-14-16-18(17)20(24)26-22(10-4,11-5)12-6;1-7-5-3-4-6-8(7)2/h7-8,13-14,17-18H,1-6,9-12,15-16H2;13-16H,7-12H2,1-6H3;3-6H,1-2H3.
What are the key properties of bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene?
bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene has a molecular weight of 827.16 g/mol, XLogP of 13.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene is sourced from PubChem (CID 91250961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).