dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate

C32H50O5 — CID 22679066

IUPACdicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESO=C(OC1CCCCCCCCCCC1)c1cc(O)cc(C(=O)OC2CCCCCCCCCCC2)c1
InChIInChI=1S/C32H50O5/c33-28-24-26(31(34)36-29-19-15-11-7-3-1-4-8-12-16-20-29)23-27(25-28)32(35)37-30-21-17-13-9-5-2-6-10-14-18-22-30/h23-25,29-30,33H,1-22H2
InChIKeyDUCWUILPNXMCFB-UHFFFAOYSA-N
MW514.75 g/mol
LogP9.05
Rot. Bonds4

About dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate

dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 22679066) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID22679066
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Namedicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESO=C(OC1CCCCCCCCCCC1)c1cc(O)cc(C(=O)OC2CCCCCCCCCCC2)c1
InChIInChI=1S/C32H50O5/c33-28-24-26(31(34)36-29-19-15-11-7-3-1-4-8-12-16-20-29)23-27(25-28)32(35)37-30-21-17-13-9-5-2-6-10-14-18-22-30/h23-25,29-30,33H,1-22H2
InChIKeyDUCWUILPNXMCFB-UHFFFAOYSA-N
XLogP9.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl 3-hydroxybenzoate
CID 82096879
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494
cyclohexyl 5-methylfuran-3-carboxylate
CID 23661320
cyclopentyl 4-fluorobenzoate
CID 579482
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
CID 59350343
cyclohexyl 3-bromobenzoate
CID 59510745
cyclopropyl 4-hydroxybenzoate
CID 175929910
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617

Frequently Asked Questions

What is the IUPAC name of dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate (CID 22679066) is dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate is O=C(OC1CCCCCCCCCCC1)c1cc(O)cc(C(=O)OC2CCCCCCCCCCC2)c1.
What is the InChIKey of dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is DUCWUILPNXMCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5/c33-28-24-26(31(34)36-29-19-15-11-7-3-1-4-8-12-16-20-29)23-27(25-28)32(35)37-30-21-17-13-9-5-2-6-10-14-18-22-30/h23-25,29-30,33H,1-22H2.
What are the key properties of dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate?
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 514.75 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 22679066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).