ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate

C23H44O4 — CID 53321944

IUPACethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
SMILESCCCCCCCCC1OC(C)(C)OC1CCCCCCCC(=O)OCC
InChIInChI=1S/C23H44O4/c1-5-7-8-9-11-14-17-20-21(27-23(3,4)26-20)18-15-12-10-13-16-19-22(24)25-6-2/h20-21H,5-19H2,1-4H3
InChIKeyPIJCEZOSZITTQT-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.55
Rot. Bonds16

About ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate

ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate (PubChem CID 53321944) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate.

Molecular Properties

Compound Nameethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
PubChem CID53321944
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Nameethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
SMILESCCCCCCCCC1OC(C)(C)OC1CCCCCCCC(=O)OCC
InChIInChI=1S/C23H44O4/c1-5-7-8-9-11-14-17-20-21(27-23(3,4)26-20)18-15-12-10-13-16-19-22(24)25-6-2/h20-21H,5-19H2,1-4H3
InChIKeyPIJCEZOSZITTQT-UHFFFAOYSA-N
XLogP6.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate?
The IUPAC name of ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate (CID 53321944) is ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate.
What is the SMILES notation for ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate?
The canonical SMILES for ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate is CCCCCCCCC1OC(C)(C)OC1CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate?
The InChIKey is PIJCEZOSZITTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-7-8-9-11-14-17-20-21(27-23(3,4)26-20)18-15-12-10-13-16-19-22(24)25-6-2/h20-21H,5-19H2,1-4H3.
What are the key properties of ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate?
ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate has a molecular weight of 384.60 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate is sourced from PubChem (CID 53321944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).