heptyl nonadecanoate

C26H52O2 — CID 159603611

IUPACheptyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-8-6-4-2/h3-25H2,1-2H3
InChIKeyMLUMEKQLTKLQSM-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.15
Rot. Bonds23

About heptyl nonadecanoate

heptyl nonadecanoate (PubChem CID 159603611) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is heptyl nonadecanoate.

Molecular Properties

Compound Nameheptyl nonadecanoate
PubChem CID159603611
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Nameheptyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-8-6-4-2/h3-25H2,1-2H3
InChIKeyMLUMEKQLTKLQSM-UHFFFAOYSA-N
XLogP9.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.15
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 heptyl nonadecanoate?
The IUPAC name of heptyl nonadecanoate (CID 159603611) is heptyl nonadecanoate.
What is the SMILES notation for heptyl nonadecanoate?
The canonical SMILES for heptyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl nonadecanoate?
The InChIKey is MLUMEKQLTKLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-8-6-4-2/h3-25H2,1-2H3.
What are the key properties of heptyl nonadecanoate?
heptyl nonadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.15, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl nonadecanoate is sourced from PubChem (CID 159603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).