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

C17H32O5 — CID 14451250

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15(2)19/h16,18H,3-14H2,1-2H3
InChIKeyVKRYLQGQOPMDHR-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.37
Rot. Bonds14

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

(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate (PubChem CID 14451250) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
PubChem CID14451250
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15(2)19/h16,18H,3-14H2,1-2H3
InChIKeyVKRYLQGQOPMDHR-UHFFFAOYSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
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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Related Compounds

(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
CID 138248511
(1-acetyloxy-3-hydroxypropan-2-yl) docosanoate
CID 138137930
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
CID 138171413
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
CID 53478055
(1-hydroxy-3-octanoyloxypropan-2-yl) hexadecanoate
CID 54561107
[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
CID 102241537
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
CID 172877884
[(2S)-3-hydroxy-2-octanoyloxypropyl] nonadecanoate
CID 131802584
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate (CID 14451250) is (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate is CCCCCCCCCCCC(=O)OC(CO)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate?
The InChIKey is VKRYLQGQOPMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15(2)19/h16,18H,3-14H2,1-2H3.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate?
(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate has a molecular weight of 316.44 g/mol, XLogP of 3.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate is sourced from PubChem (CID 14451250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).