bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen

C26H30O8 — CID 159835979

IUPACbis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
SMILESCC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(C)=O)cc3)CC2)cc1.[H][H]
InChIInChI=1S/C26H28O8.H2/c1-17(27)31-15-19-3-11-23(12-4-19)33-25(29)21-7-9-22(10-8-21)26(30)34-24-13-5-20(6-14-24)16-32-18(2)28;/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3;1H
InChIKeyNOBQTTLKGUIDAE-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.38
Rot. Bonds8

About bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen

bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen (PubChem CID 159835979) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen.

Molecular Properties

Compound Namebis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
PubChem CID159835979
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Namebis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
SMILESCC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(C)=O)cc3)CC2)cc1.[H][H]
InChIInChI=1S/C26H28O8.H2/c1-17(27)31-15-19-3-11-23(12-4-19)33-25(29)21-7-9-22(10-8-21)26(30)34-24-13-5-20(6-14-24)16-32-18(2)28;/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3;1H
InChIKeyNOBQTTLKGUIDAE-UHFFFAOYSA-N
XLogP4.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 158230739
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 135188766
[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 58471421
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985

Frequently Asked Questions

What is the IUPAC name of bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen?
The IUPAC name of bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen (CID 159835979) is bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen.
What is the SMILES notation for bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen?
The canonical SMILES for bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen is CC(=O)OCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(COC(C)=O)cc3)CC2)cc1.[H][H].
What is the InChIKey of bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen?
The InChIKey is NOBQTTLKGUIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8.H2/c1-17(27)31-15-19-3-11-23(12-4-19)33-25(29)21-7-9-22(10-8-21)26(30)34-24-13-5-20(6-14-24)16-32-18(2)28;/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3;1H.
What are the key properties of bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen?
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen has a molecular weight of 470.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen is sourced from PubChem (CID 159835979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).