heptadecyl hentriacontanoate

C48H96O2 — CID 168953452

IUPACheptadecyl hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3
InChIKeyAPRVMZFAWNIYKR-UHFFFAOYSA-N
MW705.29 g/mol
LogP17.73
Rot. Bonds45

About heptadecyl hentriacontanoate

heptadecyl hentriacontanoate (PubChem CID 168953452) has the molecular formula C48H96O2 and a molecular weight of 705.29 g/mol. Its IUPAC name is heptadecyl hentriacontanoate.

Molecular Properties

Compound Nameheptadecyl hentriacontanoate
PubChem CID168953452
Molecular FormulaC48H96O2
Molecular Weight705.29 g/mol
Exact Mass704.74
IUPAC Nameheptadecyl hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3
InChIKeyAPRVMZFAWNIYKR-UHFFFAOYSA-N
XLogP17.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.29
LogP ≤ 517.73
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of heptadecyl hentriacontanoate?
The IUPAC name of heptadecyl hentriacontanoate (CID 168953452) is heptadecyl hentriacontanoate.
What is the SMILES notation for heptadecyl hentriacontanoate?
The canonical SMILES for heptadecyl hentriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl hentriacontanoate?
The InChIKey is APRVMZFAWNIYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48(49)50-47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3.
What are the key properties of heptadecyl hentriacontanoate?
heptadecyl hentriacontanoate has a molecular weight of 705.29 g/mol, XLogP of 17.73, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl hentriacontanoate is sourced from PubChem (CID 168953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).