[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate

C49H80O7 — CID 14747063

IUPAC[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(C)c1ccc2cc(OC)ccc2c1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H80O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(50)54-39-46(56-48(51)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-55-49(52)41(3)42-33-34-44-38-45(53-4)36-35-43(44)37-42/h33-38,41,46H,5-32,39-40H2,1-4H3
InChIKeyVHVKMVOOUORJOD-UHFFFAOYSA-N
MW781.17 g/mol
LogP13.91
Rot. Bonds36

About [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate

[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate (PubChem CID 14747063) has the molecular formula C49H80O7 and a molecular weight of 781.17 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
PubChem CID14747063
Molecular FormulaC49H80O7
Molecular Weight781.17 g/mol
Exact Mass780.59
IUPAC Name[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(C)c1ccc2cc(OC)ccc2c1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H80O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(50)54-39-46(56-48(51)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-55-49(52)41(3)42-33-34-44-38-45(53-4)36-35-43(44)37-42/h33-38,41,46H,5-32,39-40H2,1-4H3
InChIKeyVHVKMVOOUORJOD-UHFFFAOYSA-N
XLogP13.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.17
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-methoxynaphthalen-2-yl)propyl octadecanoate
CID 13021179
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006
1,3-di(tetradecanoyloxy)propan-2-yl icosanoate
CID 131753323
[(2R)-3-nonadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131775058
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
CID 165218826
[(2R)-1-tetradecanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131808559
(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
CID 165234807
[(2R)-3-decanoyloxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 131814143
(3-henicosanoyloxy-2-tricosanoyloxypropyl) hexacosanoate
CID 165224315

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate (CID 14747063) is [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(C)c1ccc2cc(OC)ccc2c1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate?
The InChIKey is VHVKMVOOUORJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(50)54-39-46(56-48(51)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-55-49(52)41(3)42-33-34-44-38-45(53-4)36-35-43(44)37-42/h33-38,41,46H,5-32,39-40H2,1-4H3.
What are the key properties of [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate?
[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate has a molecular weight of 781.17 g/mol, XLogP of 13.91, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 14747063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).