ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate

C74H148O2 — CID 18373114

IUPACethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
SMILESCCCCCCCC(CCCCCCC)(CCCCC(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)CCCCCCC)C(=O)OCC
InChIInChI=1S/C74H148O2/c1-11-21-30-39-48-59-71(70(75)76-20-10,60-49-40-31-22-12-2)61-57-58-67-73(65-53-44-35-26-16-6,66-54-45-36-27-17-7)74(68-55-46-37-28-18-8,69-56-47-38-29-19-9)72(62-50-41-32-23-13-3,63-51-42-33-24-14-4)64-52-43-34-25-15-5/h11-69H2,1-10H3
InChIKeyPREFGQKOUAKFPU-UHFFFAOYSA-N
MW1070.00 g/mol
LogP27.30
Rot. Bonds63

About ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate

ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate (PubChem CID 18373114) has the molecular formula C74H148O2 and a molecular weight of 1070.00 g/mol. Its IUPAC name is ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate.

Molecular Properties

Compound Nameethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
PubChem CID18373114
Molecular FormulaC74H148O2
Molecular Weight1070.00 g/mol
Exact Mass1069.15
IUPAC Nameethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
SMILESCCCCCCCC(CCCCCCC)(CCCCC(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)CCCCCCC)C(=O)OCC
InChIInChI=1S/C74H148O2/c1-11-21-30-39-48-59-71(70(75)76-20-10,60-49-40-31-22-12-2)61-57-58-67-73(65-53-44-35-26-16-6,66-54-45-36-27-17-7)74(68-55-46-37-28-18-8,69-56-47-38-29-19-9)72(62-50-41-32-23-13-3,63-51-42-33-24-14-4)64-52-43-34-25-15-5/h11-69H2,1-10H3
InChIKeyPREFGQKOUAKFPU-UHFFFAOYSA-N
XLogP27.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds63
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.00
LogP ≤ 527.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate
CID 88639264

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate?
The IUPAC name of ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate (CID 18373114) is ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate.
What is the SMILES notation for ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate?
The canonical SMILES for ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate is CCCCCCCC(CCCCCCC)(CCCCC(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)CCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate?
The InChIKey is PREFGQKOUAKFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H148O2/c1-11-21-30-39-48-59-71(70(75)76-20-10,60-49-40-31-22-12-2)61-57-58-67-73(65-53-44-35-26-16-6,66-54-45-36-27-17-7)74(68-55-46-37-28-18-8,69-56-47-38-29-19-9)72(62-50-41-32-23-13-3,63-51-42-33-24-14-4)64-52-43-34-25-15-5/h11-69H2,1-10H3.
What are the key properties of ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate?
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate has a molecular weight of 1070.00 g/mol, XLogP of 27.30, 63 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate is sourced from PubChem (CID 18373114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).