2,3-diacetyloxypropyl 2-methyltetradecanoate

C22H40O6 — CID 71388381

IUPAC2,3-diacetyloxypropyl 2-methyltetradecanoate
SMILESCCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)22(25)27-17-21(28-20(4)24)16-26-19(3)23/h18,21H,5-17H2,1-4H3
InChIKeyJCNWNFXYUMEXFV-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.97
Rot. Bonds17

About 2,3-diacetyloxypropyl 2-methyltetradecanoate

2,3-diacetyloxypropyl 2-methyltetradecanoate (PubChem CID 71388381) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 2-methyltetradecanoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 2-methyltetradecanoate
PubChem CID71388381
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name2,3-diacetyloxypropyl 2-methyltetradecanoate
SMILESCCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)22(25)27-17-21(28-20(4)24)16-26-19(3)23/h18,21H,5-17H2,1-4H3
InChIKeyJCNWNFXYUMEXFV-UHFFFAOYSA-N
XLogP4.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
acetic acid;ethyl 2-methyldecanoate
CID 175237590
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
CID 173090365
[(3S)-nonan-3-yl] acetate
CID 76967958
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 2-methyltetradecanoate?
The IUPAC name of 2,3-diacetyloxypropyl 2-methyltetradecanoate (CID 71388381) is 2,3-diacetyloxypropyl 2-methyltetradecanoate.
What is the SMILES notation for 2,3-diacetyloxypropyl 2-methyltetradecanoate?
The canonical SMILES for 2,3-diacetyloxypropyl 2-methyltetradecanoate is CCCCCCCCCCCCC(C)C(=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 2-methyltetradecanoate?
The InChIKey is JCNWNFXYUMEXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-5-6-7-8-9-10-11-12-13-14-15-18(2)22(25)27-17-21(28-20(4)24)16-26-19(3)23/h18,21H,5-17H2,1-4H3.
What are the key properties of 2,3-diacetyloxypropyl 2-methyltetradecanoate?
2,3-diacetyloxypropyl 2-methyltetradecanoate has a molecular weight of 400.56 g/mol, XLogP of 4.97, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 2-methyltetradecanoate is sourced from PubChem (CID 71388381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).