propan-2-yl docosanoate

C25H50O2 — CID 3015300

IUPACpropan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h24H,4-23H2,1-3H3
InChIKeyIZQHTCYPZWOMFQ-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.76
Rot. Bonds21

About propan-2-yl docosanoate

propan-2-yl docosanoate (PubChem CID 3015300) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is propan-2-yl docosanoate.

Molecular Properties

Compound Namepropan-2-yl docosanoate
PubChem CID3015300
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namepropan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h24H,4-23H2,1-3H3
InChIKeyIZQHTCYPZWOMFQ-UHFFFAOYSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl docosanoate?
The IUPAC name of propan-2-yl docosanoate (CID 3015300) is propan-2-yl docosanoate.
What is the SMILES notation for propan-2-yl docosanoate?
The canonical SMILES for propan-2-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl docosanoate?
The InChIKey is IZQHTCYPZWOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24(2)3/h24H,4-23H2,1-3H3.
What are the key properties of propan-2-yl docosanoate?
propan-2-yl docosanoate has a molecular weight of 382.67 g/mol, XLogP of 8.76, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl docosanoate is sourced from PubChem (CID 3015300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).