6-O-heptyl 1-O-hexyl hexanedioate

C19H36O4 — CID 91714009

IUPAC6-O-heptyl 1-O-hexyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C19H36O4/c1-3-5-7-9-13-17-23-19(21)15-11-10-14-18(20)22-16-12-8-6-4-2/h3-17H2,1-2H3
InChIKeyIJKRMAPDKIUPAY-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds16

About 6-O-heptyl 1-O-hexyl hexanedioate

6-O-heptyl 1-O-hexyl hexanedioate (PubChem CID 91714009) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 6-O-heptyl 1-O-hexyl hexanedioate.

Molecular Properties

Compound Name6-O-heptyl 1-O-hexyl hexanedioate
PubChem CID91714009
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name6-O-heptyl 1-O-hexyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChIInChI=1S/C19H36O4/c1-3-5-7-9-13-17-23-19(21)15-11-10-14-18(20)22-16-12-8-6-4-2/h3-17H2,1-2H3
InChIKeyIJKRMAPDKIUPAY-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
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 6-O-heptyl 1-O-hexyl hexanedioate?
The IUPAC name of 6-O-heptyl 1-O-hexyl hexanedioate (CID 91714009) is 6-O-heptyl 1-O-hexyl hexanedioate.
What is the SMILES notation for 6-O-heptyl 1-O-hexyl hexanedioate?
The canonical SMILES for 6-O-heptyl 1-O-hexyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)OCCCCCC.
What is the InChIKey of 6-O-heptyl 1-O-hexyl hexanedioate?
The InChIKey is IJKRMAPDKIUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-5-7-9-13-17-23-19(21)15-11-10-14-18(20)22-16-12-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 6-O-heptyl 1-O-hexyl hexanedioate?
6-O-heptyl 1-O-hexyl hexanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-heptyl 1-O-hexyl hexanedioate is sourced from PubChem (CID 91714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).