[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate

C34H64O6 — CID 14608517

IUPAC[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H64O6/c1-5-7-9-11-13-15-16-18-19-21-23-25-32(35)38-28-31(29-39-34(37)27-30(3)4)40-33(36)26-24-22-20-17-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3
InChIKeyZHJSZQWQZULUGS-UHFFFAOYSA-N
MW568.88 g/mol
LogP9.65
Rot. Bonds29

About [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate

[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate (PubChem CID 14608517) has the molecular formula C34H64O6 and a molecular weight of 568.88 g/mol. Its IUPAC name is [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate.

Molecular Properties

Compound Name[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
PubChem CID14608517
Molecular FormulaC34H64O6
Molecular Weight568.88 g/mol
Exact Mass568.47
IUPAC Name[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H64O6/c1-5-7-9-11-13-15-16-18-19-21-23-25-32(35)38-28-31(29-39-34(37)27-30(3)4)40-33(36)26-24-22-20-17-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3
InChIKeyZHJSZQWQZULUGS-UHFFFAOYSA-N
XLogP9.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 59.65
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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate?
The IUPAC name of [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate (CID 14608517) is [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate.
What is the SMILES notation for [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate?
The canonical SMILES for [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CC(C)C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate?
The InChIKey is ZHJSZQWQZULUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O6/c1-5-7-9-11-13-15-16-18-19-21-23-25-32(35)38-28-31(29-39-34(37)27-30(3)4)40-33(36)26-24-22-20-17-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3.
What are the key properties of [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate?
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate has a molecular weight of 568.88 g/mol, XLogP of 9.65, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate is sourced from PubChem (CID 14608517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).