(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate

C27H54O4 — CID 11102286

IUPAC(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(24-28)31-27(29)22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3
InChIKeyUHEIKLIFONLJAL-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.75
Rot. Bonds25

About (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate

(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate (PubChem CID 11102286) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate.

Molecular Properties

Compound Name(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
PubChem CID11102286
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(24-28)31-27(29)22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3
InChIKeyUHEIKLIFONLJAL-UHFFFAOYSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
CID 164503226
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate?
The IUPAC name of (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate (CID 11102286) is (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate.
What is the SMILES notation for (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate?
The canonical SMILES for (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate is CCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate?
The InChIKey is UHEIKLIFONLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(24-28)31-27(29)22-20-18-16-14-12-10-8-6-4-2/h26,28H,3-25H2,1-2H3.
What are the key properties of (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate?
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate has a molecular weight of 442.73 g/mol, XLogP of 7.75, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate is sourced from PubChem (CID 11102286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).