1,2-dihydroxypropyl dodecanoate

C15H30O4 — CID 10221185

IUPAC1,2-dihydroxypropyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(O)C(C)O
InChIInChI=1S/C15H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(17)19-15(18)13(2)16/h13,15-16,18H,3-12H2,1-2H3
InChIKeyRJMKNQBUXCWSIK-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.15
Rot. Bonds12

About 1,2-dihydroxypropyl dodecanoate

1,2-dihydroxypropyl dodecanoate (PubChem CID 10221185) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1,2-dihydroxypropyl dodecanoate.

Molecular Properties

Compound Name1,2-dihydroxypropyl dodecanoate
PubChem CID10221185
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1,2-dihydroxypropyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(O)C(C)O
InChIInChI=1S/C15H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(17)19-15(18)13(2)16/h13,15-16,18H,3-12H2,1-2H3
InChIKeyRJMKNQBUXCWSIK-UHFFFAOYSA-N
XLogP3.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropyl dodecanoate?
The IUPAC name of 1,2-dihydroxypropyl dodecanoate (CID 10221185) is 1,2-dihydroxypropyl dodecanoate.
What is the SMILES notation for 1,2-dihydroxypropyl dodecanoate?
The canonical SMILES for 1,2-dihydroxypropyl dodecanoate is CCCCCCCCCCCC(=O)OC(O)C(C)O.
What is the InChIKey of 1,2-dihydroxypropyl dodecanoate?
The InChIKey is RJMKNQBUXCWSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(17)19-15(18)13(2)16/h13,15-16,18H,3-12H2,1-2H3.
What are the key properties of 1,2-dihydroxypropyl dodecanoate?
1,2-dihydroxypropyl dodecanoate has a molecular weight of 274.40 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropyl dodecanoate is sourced from PubChem (CID 10221185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).