propan-2-yl dodecanoate

C15H30O2 — CID 25068

IUPACpropan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
InChIKeyUJPPXNXOEVDSRW-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.86
Rot. Bonds11

About propan-2-yl dodecanoate

propan-2-yl dodecanoate (PubChem CID 25068) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is propan-2-yl dodecanoate.

Molecular Properties

Compound Namepropan-2-yl dodecanoate
PubChem CID25068
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namepropan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
InChIKeyUJPPXNXOEVDSRW-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.86
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 dodecanoate?
The IUPAC name of propan-2-yl dodecanoate (CID 25068) is propan-2-yl dodecanoate.
What is the SMILES notation for propan-2-yl dodecanoate?
The canonical SMILES for propan-2-yl dodecanoate is CCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl dodecanoate?
The InChIKey is UJPPXNXOEVDSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3.
What are the key properties of propan-2-yl dodecanoate?
propan-2-yl dodecanoate has a molecular weight of 242.40 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl dodecanoate is sourced from PubChem (CID 25068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).