acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate

C52H104O8 — CID 173015292

IUPACacetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCC(CCCCCC)(CCCCCC)C(=O)OCC)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C46H92O2.3C2H4O2/c1-8-15-21-27-35-43(45(37-29-22-16-9-2,38-30-23-17-10-3)39-31-24-18-11-4)36-28-34-42-46(44(47)48-14-7,40-32-25-19-12-5)41-33-26-20-13-6;3*1-2(3)4/h43H,8-42H2,1-7H3;3*1H3,(H,3,4)
InChIKeyIIDQHZDAQUADIB-UHFFFAOYSA-N
MW857.40 g/mol
LogP16.79
Rot. Bonds38

About acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate

acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate (PubChem CID 173015292) has the molecular formula C52H104O8 and a molecular weight of 857.40 g/mol. Its IUPAC name is acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
PubChem CID173015292
Molecular FormulaC52H104O8
Molecular Weight857.40 g/mol
Exact Mass856.77
IUPAC Nameacetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCC(CCCCCC)(CCCCCC)C(=O)OCC)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C46H92O2.3C2H4O2/c1-8-15-21-27-35-43(45(37-29-22-16-9-2,38-30-23-17-10-3)39-31-24-18-11-4)36-28-34-42-46(44(47)48-14-7,40-32-25-19-12-5)41-33-26-20-13-6;3*1-2(3)4/h43H,8-42H2,1-7H3;3*1H3,(H,3,4)
InChIKeyIIDQHZDAQUADIB-UHFFFAOYSA-N
XLogP16.79
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.40
LogP ≤ 516.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
CID 22001298
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate?
The IUPAC name of acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate (CID 173015292) is acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate.
What is the SMILES notation for acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate?
The canonical SMILES for acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate is CC(=O)O.CC(=O)O.CC(=O)O.CCCCCCC(CCCCC(CCCCCC)(CCCCCC)C(=O)OCC)C(CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate?
The InChIKey is IIDQHZDAQUADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O2.3C2H4O2/c1-8-15-21-27-35-43(45(37-29-22-16-9-2,38-30-23-17-10-3)39-31-24-18-11-4)36-28-34-42-46(44(47)48-14-7,40-32-25-19-12-5)41-33-26-20-13-6;3*1-2(3)4/h43H,8-42H2,1-7H3;3*1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate?
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate has a molecular weight of 857.40 g/mol, XLogP of 16.79, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate is sourced from PubChem (CID 173015292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).