bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate

C28H36O6 — CID 54489538

IUPACbis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
SMILESO=C(OCC1CCC(CO)CC1)c1ccc2cc(C(=O)OCC3CCC(CO)CC3)ccc2c1
InChIInChI=1S/C28H36O6/c29-15-19-1-5-21(6-2-19)17-33-27(31)25-11-9-24-14-26(12-10-23(24)13-25)28(32)34-18-22-7-3-20(16-30)4-8-22/h9-14,19-22,29-30H,1-8,15-18H2
InChIKeyXUTBUNAHYVIROE-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.75
Rot. Bonds8

About bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate

bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate (PubChem CID 54489538) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
PubChem CID54489538
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Namebis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
SMILESO=C(OCC1CCC(CO)CC1)c1ccc2cc(C(=O)OCC3CCC(CO)CC3)ccc2c1
InChIInChI=1S/C28H36O6/c29-15-19-1-5-21(6-2-19)17-33-27(31)25-11-9-24-14-26(12-10-23(24)13-25)28(32)34-18-22-7-3-20(16-30)4-8-22/h9-14,19-22,29-30H,1-8,15-18H2
InChIKeyXUTBUNAHYVIROE-UHFFFAOYSA-N
XLogP4.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
[4-(aminomethyl)cyclohexyl]methyl 2-[[4-(hydroxymethyl)cyclohexyl]methyl]-1,3-dioxoisoindole-5-carboxylate
CID 57013405
[4-(hydroxymethyl)cyclohexyl]methyl naphthalene-1-carboxylate
CID 154360218
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
CID 159543394
2-[4-(hydroxymethyl)cyclohexyl]ethyl 1H-indazole-6-carboxylate
CID 175954409
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874

Frequently Asked Questions

What is the IUPAC name of bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate (CID 54489538) is bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate is O=C(OCC1CCC(CO)CC1)c1ccc2cc(C(=O)OCC3CCC(CO)CC3)ccc2c1.
What is the InChIKey of bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate?
The InChIKey is XUTBUNAHYVIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c29-15-19-1-5-21(6-2-19)17-33-27(31)25-11-9-24-14-26(12-10-23(24)13-25)28(32)34-18-22-7-3-20(16-30)4-8-22/h9-14,19-22,29-30H,1-8,15-18H2.
What are the key properties of bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate?
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate has a molecular weight of 468.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 54489538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).