bis(1-octan-4-yloxyethyl) hexanedioate

C26H50O6 — CID 164884973

IUPACbis(1-octan-4-yloxyethyl) hexanedioate
SMILESCCCCC(CCC)OC(C)OC(=O)CCCCC(=O)OC(C)OC(CCC)CCCC
InChIInChI=1S/C26H50O6/c1-7-11-17-23(15-9-3)29-21(5)31-25(27)19-13-14-20-26(28)32-22(6)30-24(16-10-4)18-12-8-2/h21-24H,7-20H2,1-6H3
InChIKeyQHFABNLXFZNXFV-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.08
Rot. Bonds21

About bis(1-octan-4-yloxyethyl) hexanedioate

bis(1-octan-4-yloxyethyl) hexanedioate (PubChem CID 164884973) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is bis(1-octan-4-yloxyethyl) hexanedioate.

Molecular Properties

Compound Namebis(1-octan-4-yloxyethyl) hexanedioate
PubChem CID164884973
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Namebis(1-octan-4-yloxyethyl) hexanedioate
SMILESCCCCC(CCC)OC(C)OC(=O)CCCCC(=O)OC(C)OC(CCC)CCCC
InChIInChI=1S/C26H50O6/c1-7-11-17-23(15-9-3)29-21(5)31-25(27)19-13-14-20-26(28)32-22(6)30-24(16-10-4)18-12-8-2/h21-24H,7-20H2,1-6H3
InChIKeyQHFABNLXFZNXFV-UHFFFAOYSA-N
XLogP7.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dioctan-4-yl decanedioate
CID 89406892
octan-4-yl octadecanoate
CID 57168711
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
nonan-5-yl octanoate
CID 175395766
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
diheptan-3-yl nonanedioate
CID 91752130
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
6-nonan-5-yloxy-6-oxohexanoic acid
CID 87347853
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of bis(1-octan-4-yloxyethyl) hexanedioate?
The IUPAC name of bis(1-octan-4-yloxyethyl) hexanedioate (CID 164884973) is bis(1-octan-4-yloxyethyl) hexanedioate.
What is the SMILES notation for bis(1-octan-4-yloxyethyl) hexanedioate?
The canonical SMILES for bis(1-octan-4-yloxyethyl) hexanedioate is CCCCC(CCC)OC(C)OC(=O)CCCCC(=O)OC(C)OC(CCC)CCCC.
What is the InChIKey of bis(1-octan-4-yloxyethyl) hexanedioate?
The InChIKey is QHFABNLXFZNXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-7-11-17-23(15-9-3)29-21(5)31-25(27)19-13-14-20-26(28)32-22(6)30-24(16-10-4)18-12-8-2/h21-24H,7-20H2,1-6H3.
What are the key properties of bis(1-octan-4-yloxyethyl) hexanedioate?
bis(1-octan-4-yloxyethyl) hexanedioate has a molecular weight of 458.68 g/mol, XLogP of 7.08, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-octan-4-yloxyethyl) hexanedioate is sourced from PubChem (CID 164884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).