dioctan-4-yl decanedioate

C26H50O4 — CID 89406892

IUPACdioctan-4-yl decanedioate
SMILESCCCCC(CCC)OC(=O)CCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C26H50O4/c1-5-9-19-23(17-7-3)29-25(27)21-15-13-11-12-14-16-22-26(28)30-24(18-8-4)20-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyRRVBMKOETIUKLP-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.91
Rot. Bonds21

About dioctan-4-yl decanedioate

dioctan-4-yl decanedioate (PubChem CID 89406892) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is dioctan-4-yl decanedioate.

Molecular Properties

Compound Namedioctan-4-yl decanedioate
PubChem CID89406892
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namedioctan-4-yl decanedioate
SMILESCCCCC(CCC)OC(=O)CCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C26H50O4/c1-5-9-19-23(17-7-3)29-25(27)21-15-13-11-12-14-16-22-26(28)30-24(18-8-4)20-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyRRVBMKOETIUKLP-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.91
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

octan-4-yl octadecanoate
CID 57168711
nonan-5-yl octanoate
CID 175395766
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
diheptan-3-yl nonanedioate
CID 91752130
5-pentadecanoyloxyoctanoic acid
CID 138222563

Frequently Asked Questions

What is the IUPAC name of dioctan-4-yl decanedioate?
The IUPAC name of dioctan-4-yl decanedioate (CID 89406892) is dioctan-4-yl decanedioate.
What is the SMILES notation for dioctan-4-yl decanedioate?
The canonical SMILES for dioctan-4-yl decanedioate is CCCCC(CCC)OC(=O)CCCCCCCCC(=O)OC(CCC)CCCC.
What is the InChIKey of dioctan-4-yl decanedioate?
The InChIKey is RRVBMKOETIUKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-5-9-19-23(17-7-3)29-25(27)21-15-13-11-12-14-16-22-26(28)30-24(18-8-4)20-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of dioctan-4-yl decanedioate?
dioctan-4-yl decanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-4-yl decanedioate is sourced from PubChem (CID 89406892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).