propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate

C79H146O14 — CID 156672440

IUPACpropan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate
SMILESCCCCCCCCCCCCC(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C79H146O14/c1-10-17-24-31-38-39-40-47-54-61-68-77(88-70(80)62-55-48-41-32-25-18-11-2,89-71(81)63-56-49-42-33-26-19-12-3)79(92-74(84)66-59-52-45-36-29-22-15-6,93-75(85)67-60-53-46-37-30-23-16-7)78(76(86)87-69(8)9,90-72(82)64-57-50-43-34-27-20-13-4)91-73(83)65-58-51-44-35-28-21-14-5/h69H,10-68H2,1-9H3
InChIKeyZLXGGOWVPGTBCT-UHFFFAOYSA-N
MW1320.02 g/mol
LogP23.44
Rot. Bonds69

About propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate

propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate (PubChem CID 156672440) has the molecular formula C79H146O14 and a molecular weight of 1320.02 g/mol. Its IUPAC name is propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate.

Molecular Properties

Compound Namepropan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate
PubChem CID156672440
Molecular FormulaC79H146O14
Molecular Weight1320.02 g/mol
Exact Mass1319.07
IUPAC Namepropan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate
SMILESCCCCCCCCCCCCC(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C79H146O14/c1-10-17-24-31-38-39-40-47-54-61-68-77(88-70(80)62-55-48-41-32-25-18-11-2,89-71(81)63-56-49-42-33-26-19-12-3)79(92-74(84)66-59-52-45-36-29-22-15-6,93-75(85)67-60-53-46-37-30-23-16-7)78(76(86)87-69(8)9,90-72(82)64-57-50-43-34-27-20-13-4)91-73(83)65-58-51-44-35-28-21-14-5/h69H,10-68H2,1-9H3
InChIKeyZLXGGOWVPGTBCT-UHFFFAOYSA-N
XLogP23.44
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds69
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.02
LogP ≤ 523.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
dipropan-2-yl 2,2-di(propan-2-yl)decanedioate
CID 141253960
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
1-hydroxyethyl decanoate
CID 176884014
1-hydroxyethyl hexadecanoate
CID 87454687
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate?
The IUPAC name of propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate (CID 156672440) is propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate.
What is the SMILES notation for propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate?
The canonical SMILES for propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate is CCCCCCCCCCCCC(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(OC(=O)CCCCCCCCC)(OC(=O)CCCCCCCCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate?
The InChIKey is ZLXGGOWVPGTBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H146O14/c1-10-17-24-31-38-39-40-47-54-61-68-77(88-70(80)62-55-48-41-32-25-18-11-2,89-71(81)63-56-49-42-33-26-19-12-3)79(92-74(84)66-59-52-45-36-29-22-15-6,93-75(85)67-60-53-46-37-30-23-16-7)78(76(86)87-69(8)9,90-72(82)64-57-50-43-34-27-20-13-4)91-73(83)65-58-51-44-35-28-21-14-5/h69H,10-68H2,1-9H3.
What are the key properties of propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate?
propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate has a molecular weight of 1320.02 g/mol, XLogP of 23.44, 69 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate is sourced from PubChem (CID 156672440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).