dibutyl 5-hydroxyadamantane-1,3-dicarboxylate

C20H32O5 — CID 12010645

IUPACdibutyl 5-hydroxyadamantane-1,3-dicarboxylate
SMILESCCCCOC(=O)C12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2
InChIInChI=1S/C20H32O5/c1-3-5-7-24-16(21)18-9-15-10-19(12-18,14-20(23,11-15)13-18)17(22)25-8-6-4-2/h15,23H,3-14H2,1-2H3
InChIKeyMZNKMISPOWBPGH-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.37
Rot. Bonds8

About dibutyl 5-hydroxyadamantane-1,3-dicarboxylate

dibutyl 5-hydroxyadamantane-1,3-dicarboxylate (PubChem CID 12010645) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is dibutyl 5-hydroxyadamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-hydroxyadamantane-1,3-dicarboxylate
PubChem CID12010645
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namedibutyl 5-hydroxyadamantane-1,3-dicarboxylate
SMILESCCCCOC(=O)C12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2
InChIInChI=1S/C20H32O5/c1-3-5-7-24-16(21)18-9-15-10-19(12-18,14-20(23,11-15)13-18)17(22)25-8-6-4-2/h15,23H,3-14H2,1-2H3
InChIKeyMZNKMISPOWBPGH-UHFFFAOYSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 5-hydroxyadamantane-1,3-dicarboxylate?
The IUPAC name of dibutyl 5-hydroxyadamantane-1,3-dicarboxylate (CID 12010645) is dibutyl 5-hydroxyadamantane-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 5-hydroxyadamantane-1,3-dicarboxylate?
The canonical SMILES for dibutyl 5-hydroxyadamantane-1,3-dicarboxylate is CCCCOC(=O)C12CC3CC(O)(C1)CC(C(=O)OCCCC)(C3)C2.
What is the InChIKey of dibutyl 5-hydroxyadamantane-1,3-dicarboxylate?
The InChIKey is MZNKMISPOWBPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-5-7-24-16(21)18-9-15-10-19(12-18,14-20(23,11-15)13-18)17(22)25-8-6-4-2/h15,23H,3-14H2,1-2H3.
What are the key properties of dibutyl 5-hydroxyadamantane-1,3-dicarboxylate?
dibutyl 5-hydroxyadamantane-1,3-dicarboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-hydroxyadamantane-1,3-dicarboxylate is sourced from PubChem (CID 12010645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).