heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate

C74H148O2 — CID 88639264

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

About heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate

heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate (PubChem CID 88639264) has the molecular formula C74H148O2 and a molecular weight of 1070.00 g/mol. Its IUPAC name is heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate.

Molecular Properties

Compound Nameheptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate
PubChem CID88639264
Molecular FormulaC74H148O2
Molecular Weight1070.00 g/mol
Exact Mass1069.15
IUPAC Nameheptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate
SMILESCCCCCCCOC(=O)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCC)(CCCCCCC)CCCCCCC
InChIInChI=1S/C74H148O2/c1-11-21-31-41-51-61-71(60-50-40-30-20-10,62-52-42-32-22-12-2)73(65-55-45-35-25-15-5,66-56-46-36-26-16-6)74(67-57-47-37-27-17-7,68-58-48-38-28-18-8)72(63-53-43-33-23-13-3,64-54-44-34-24-14-4)70(75)76-69-59-49-39-29-19-9/h11-69H2,1-10H3
InChIKeyVQGQQYALBWKYEY-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

tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114

Frequently Asked Questions

What is the IUPAC name of heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate?
The IUPAC name of heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate (CID 88639264) is heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate.
What is the SMILES notation for heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate?
The canonical SMILES for heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate is CCCCCCCOC(=O)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCCC)(CCCCCCC)C(CCCCCC)(CCCCCCC)CCCCCCC.
What is the InChIKey of heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate?
The InChIKey is VQGQQYALBWKYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H148O2/c1-11-21-31-41-51-61-71(60-50-40-30-20-10,62-52-42-32-22-12-2)73(65-55-45-35-25-15-5,66-56-46-36-26-16-6)74(67-57-47-37-27-17-7,68-58-48-38-28-18-8)72(63-53-43-33-23-13-3,64-54-44-34-24-14-4)70(75)76-69-59-49-39-29-19-9/h11-69H2,1-10H3.
What are the key properties of heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate?
heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate 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 heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate is sourced from PubChem (CID 88639264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).