dioctyl hexanedioate;methane

C23H46O4 — CID 175846314

IUPACdioctyl hexanedioate;methane
SMILESC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C22H42O4.CH4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;/h3-20H2,1-2H3;1H4
InChIKeyKCZFMGOZKLDBFN-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.99
Rot. Bonds19

About dioctyl hexanedioate;methane

dioctyl hexanedioate;methane (PubChem CID 175846314) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is dioctyl hexanedioate;methane.

Molecular Properties

Compound Namedioctyl hexanedioate;methane
PubChem CID175846314
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Namedioctyl hexanedioate;methane
SMILESC.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C22H42O4.CH4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;/h3-20H2,1-2H3;1H4
InChIKeyKCZFMGOZKLDBFN-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.99
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 dioctyl hexanedioate;methane?
The IUPAC name of dioctyl hexanedioate;methane (CID 175846314) is dioctyl hexanedioate;methane.
What is the SMILES notation for dioctyl hexanedioate;methane?
The canonical SMILES for dioctyl hexanedioate;methane is C.CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl hexanedioate;methane?
The InChIKey is KCZFMGOZKLDBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4.CH4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;/h3-20H2,1-2H3;1H4.
What are the key properties of dioctyl hexanedioate;methane?
dioctyl hexanedioate;methane has a molecular weight of 386.62 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl hexanedioate;methane is sourced from PubChem (CID 175846314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).