1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate

C25H46O5 — CID 91695816

IUPAC1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C25H46O5/c1-2-3-4-5-6-9-12-15-20-29-24(26)18-13-10-7-8-11-14-19-25(27)30-22-23-17-16-21-28-23/h23H,2-22H2,1H3
InChIKeyJUCDRMZTSWSQON-UHFFFAOYSA-N
MW426.64 g/mol
LogP6.51
Rot. Bonds20

About 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate

1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate (PubChem CID 91695816) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate.

Molecular Properties

Compound Name1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate
PubChem CID91695816
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C25H46O5/c1-2-3-4-5-6-9-12-15-20-29-24(26)18-13-10-7-8-11-14-19-25(27)30-22-23-17-16-21-28-23/h23H,2-22H2,1H3
InChIKeyJUCDRMZTSWSQON-UHFFFAOYSA-N
XLogP6.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Isopropyl Myristate
CID 8042
Tricaprylin
CID 10850
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Sorbitan monooctadecanoate
CID 16218600
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Glycol Distearate
CID 61174
Trimyristin
CID 11148

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The IUPAC name of 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate (CID 91695816) is 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate.
What is the SMILES notation for 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The canonical SMILES for 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate is CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate?
The InChIKey is JUCDRMZTSWSQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5/c1-2-3-4-5-6-9-12-15-20-29-24(26)18-13-10-7-8-11-14-19-25(27)30-22-23-17-16-21-28-23/h23H,2-22H2,1H3.
What are the key properties of 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate?
1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate has a molecular weight of 426.64 g/mol, XLogP of 6.51, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 10-O-(oxolan-2-ylmethyl) decanedioate is sourced from PubChem (CID 91695816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).