pentyl hexanoate

C11H22O2 — CID 10886

IUPACpentyl hexanoate
SMILESCCCCCOC(=O)CCCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyWRFZKAGPPQGDDQ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.30
Rot. Bonds8

About pentyl hexanoate

pentyl hexanoate (PubChem CID 10886) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is pentyl hexanoate.

Molecular Properties

Compound Namepentyl hexanoate
PubChem CID10886
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namepentyl hexanoate
SMILESCCCCCOC(=O)CCCCC
InChIInChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyWRFZKAGPPQGDDQ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.30
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

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 pentyl hexanoate?
The IUPAC name of pentyl hexanoate (CID 10886) is pentyl hexanoate.
What is the SMILES notation for pentyl hexanoate?
The canonical SMILES for pentyl hexanoate is CCCCCOC(=O)CCCCC.
What is the InChIKey of pentyl hexanoate?
The InChIKey is WRFZKAGPPQGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of pentyl hexanoate?
pentyl hexanoate has a molecular weight of 186.29 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl hexanoate is sourced from PubChem (CID 10886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).