3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate

C55H102O6 — CID 123188026

IUPAC3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCC=C2CCCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-21-32-50(33-22-10-6-2)42-46-58-53(56)40-27-15-13-19-29-44-55(60-48-52(61-55)39-31-38-49-36-25-17-18-26-37-49)45-30-20-14-16-28-41-54(57)59-47-43-51(34-23-11-7-3)35-24-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3
InChIKeyRVFQDPZXYSCJST-UHFFFAOYSA-N
MW859.41 g/mol
LogP17.04
Rot. Bonds41

About 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate

3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate (PubChem CID 123188026) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
PubChem CID123188026
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCC=C2CCCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-21-32-50(33-22-10-6-2)42-46-58-53(56)40-27-15-13-19-29-44-55(60-48-52(61-55)39-31-38-49-36-25-17-18-26-37-49)45-30-20-14-16-28-41-54(57)59-47-43-51(34-23-11-7-3)35-24-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3
InChIKeyRVFQDPZXYSCJST-UHFFFAOYSA-N
XLogP17.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The IUPAC name of 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate (CID 123188026) is 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CCC=C2CCCCCC2)O1.
What is the InChIKey of 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The InChIKey is RVFQDPZXYSCJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102O6/c1-5-9-21-32-50(33-22-10-6-2)42-46-58-53(56)40-27-15-13-19-29-44-55(60-48-52(61-55)39-31-38-49-36-25-17-18-26-37-49)45-30-20-14-16-28-41-54(57)59-47-43-51(34-23-11-7-3)35-24-12-8-4/h38,50-52H,5-37,39-48H2,1-4H3.
What are the key properties of 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate has a molecular weight of 859.41 g/mol, XLogP of 17.04, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate is sourced from PubChem (CID 123188026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).