[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate

C36H70O6 — CID 155619177

IUPAC[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCOCCCOC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-27-35(37)41-33-34(29-32-40-31-26-30-39-3)42-36(38)28-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyAIDBWOQRRZCLND-UHFFFAOYSA-N
MW598.95 g/mol
LogP10.29
Rot. Bonds34

About [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate

[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate (PubChem CID 155619177) has the molecular formula C36H70O6 and a molecular weight of 598.95 g/mol. Its IUPAC name is [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate.

Molecular Properties

Compound Name[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate
PubChem CID155619177
Molecular FormulaC36H70O6
Molecular Weight598.95 g/mol
Exact Mass598.52
IUPAC Name[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCOCCCOC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-27-35(37)41-33-34(29-32-40-31-26-30-39-3)42-36(38)28-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
InChIKeyAIDBWOQRRZCLND-UHFFFAOYSA-N
XLogP10.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-methoxyethoxy)ethoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 118670056
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
2-undecanoyloxyhexyl undecanoate
CID 71464932
[3-[1,3-bis[3-(2-methoxyethoxy)propanoyloxy]propan-2-yloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 176836513
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate?
The IUPAC name of [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate (CID 155619177) is [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate.
What is the SMILES notation for [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate?
The canonical SMILES for [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CCOCCCOC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate?
The InChIKey is AIDBWOQRRZCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-27-35(37)41-33-34(29-32-40-31-26-30-39-3)42-36(38)28-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3.
What are the key properties of [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate?
[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate has a molecular weight of 598.95 g/mol, XLogP of 10.29, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate is sourced from PubChem (CID 155619177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).