[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate

C42H82O6 — CID 155027333

IUPAC[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C)(C)OCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O6/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)46-38-39(37-45-36-35-42(4,5)47-8-3)48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-38H2,1-5H3
InChIKeyCSCMNPFHYYYKGA-UHFFFAOYSA-N
MW683.11 g/mol
LogP12.63
Rot. Bonds38

About [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate

[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 155027333) has the molecular formula C42H82O6 and a molecular weight of 683.11 g/mol. Its IUPAC name is [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID155027333
Molecular FormulaC42H82O6
Molecular Weight683.11 g/mol
Exact Mass682.61
IUPAC Name[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C)(C)OCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O6/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)46-38-39(37-45-36-35-42(4,5)47-8-3)48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-38H2,1-5H3
InChIKeyCSCMNPFHYYYKGA-UHFFFAOYSA-N
XLogP12.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 512.63
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

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
CID 165185426
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
CID 131772639

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate (CID 155027333) is [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COCCC(C)(C)OCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is CSCMNPFHYYYKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O6/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)46-38-39(37-45-36-35-42(4,5)47-8-3)48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h39H,6-38H2,1-5H3.
What are the key properties of [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 683.11 g/mol, XLogP of 12.63, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 155027333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).