hexyl hexanoate;octyl octanoate

C28H56O4 — CID 174373592

IUPAChexyl hexanoate;octyl octanoate
SMILESCCCCCCCCOC(=O)CCCCCCC.CCCCCCOC(=O)CCCCC
InChIInChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2;1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-15H2,1-2H3;3-11H2,1-2H3
InChIKeyVQFAWTZJXSGWDC-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.94
Rot. Bonds22

About hexyl hexanoate;octyl octanoate

hexyl hexanoate;octyl octanoate (PubChem CID 174373592) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is hexyl hexanoate;octyl octanoate.

Molecular Properties

Compound Namehexyl hexanoate;octyl octanoate
PubChem CID174373592
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namehexyl hexanoate;octyl octanoate
SMILESCCCCCCCCOC(=O)CCCCCCC.CCCCCCOC(=O)CCCCC
InChIInChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2;1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-15H2,1-2H3;3-11H2,1-2H3
InChIKeyVQFAWTZJXSGWDC-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 hexyl hexanoate;octyl octanoate?
The IUPAC name of hexyl hexanoate;octyl octanoate (CID 174373592) is hexyl hexanoate;octyl octanoate.
What is the SMILES notation for hexyl hexanoate;octyl octanoate?
The canonical SMILES for hexyl hexanoate;octyl octanoate is CCCCCCCCOC(=O)CCCCCCC.CCCCCCOC(=O)CCCCC.
What is the InChIKey of hexyl hexanoate;octyl octanoate?
The InChIKey is VQFAWTZJXSGWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2;1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-15H2,1-2H3;3-11H2,1-2H3.
What are the key properties of hexyl hexanoate;octyl octanoate?
hexyl hexanoate;octyl octanoate has a molecular weight of 456.75 g/mol, XLogP of 8.94, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl hexanoate;octyl octanoate is sourced from PubChem (CID 174373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).