heptyl docosanoate

C29H58O2 — CID 22608919

IUPACheptyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(30)31-28-26-24-8-6-4-2/h3-28H2,1-2H3
InChIKeyIAJAWAXYUAWNTH-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.32
Rot. Bonds26

About heptyl docosanoate

heptyl docosanoate (PubChem CID 22608919) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is heptyl docosanoate.

Molecular Properties

Compound Nameheptyl docosanoate
PubChem CID22608919
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nameheptyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(30)31-28-26-24-8-6-4-2/h3-28H2,1-2H3
InChIKeyIAJAWAXYUAWNTH-UHFFFAOYSA-N
XLogP10.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.32
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 docosanoate?
The IUPAC name of heptyl docosanoate (CID 22608919) is heptyl docosanoate.
What is the SMILES notation for heptyl docosanoate?
The canonical SMILES for heptyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl docosanoate?
The InChIKey is IAJAWAXYUAWNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29(30)31-28-26-24-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of heptyl docosanoate?
heptyl docosanoate has a molecular weight of 438.78 g/mol, XLogP of 10.32, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl docosanoate is sourced from PubChem (CID 22608919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).