1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate

C35H56O12 — CID 20609606

IUPAC1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCCCC1=CCC(CCCCCCCC(=O)OC(CC)OCC2COC(=O)O2)C(C(=O)OC(CC)OCC2COC(=O)O2)C1
InChIInChI=1S/C35H56O12/c1-4-7-8-12-15-25-18-19-26(29(20-25)33(37)47-32(6-3)41-22-28-24-43-35(39)45-28)16-13-10-9-11-14-17-30(36)46-31(5-2)40-21-27-23-42-34(38)44-27/h18,26-29,31-32H,4-17,19-24H2,1-3H3
InChIKeyLKPPULKECADNPT-UHFFFAOYSA-N
MW668.82 g/mol
LogP7.30
Rot. Bonds24

About 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate

1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate (PubChem CID 20609606) has the molecular formula C35H56O12 and a molecular weight of 668.82 g/mol. Its IUPAC name is 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate
PubChem CID20609606
Molecular FormulaC35H56O12
Molecular Weight668.82 g/mol
Exact Mass668.38
IUPAC Name1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCCCC1=CCC(CCCCCCCC(=O)OC(CC)OCC2COC(=O)O2)C(C(=O)OC(CC)OCC2COC(=O)O2)C1
InChIInChI=1S/C35H56O12/c1-4-7-8-12-15-25-18-19-26(29(20-25)33(37)47-32(6-3)41-22-28-24-43-35(39)45-28)16-13-10-9-11-14-17-30(36)46-31(5-2)40-21-27-23-42-34(38)44-27/h18,26-29,31-32H,4-17,19-24H2,1-3H3
InChIKeyLKPPULKECADNPT-UHFFFAOYSA-N
XLogP7.30
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate (CID 20609606) is 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate is CCCCCCC1=CCC(CCCCCCCC(=O)OC(CC)OCC2COC(=O)O2)C(C(=O)OC(CC)OCC2COC(=O)O2)C1.
What is the InChIKey of 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LKPPULKECADNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O12/c1-4-7-8-12-15-25-18-19-26(29(20-25)33(37)47-32(6-3)41-22-28-24-43-35(39)45-28)16-13-10-9-11-14-17-30(36)46-31(5-2)40-21-27-23-42-34(38)44-27/h18,26-29,31-32H,4-17,19-24H2,1-3H3.
What are the key properties of 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate?
1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 668.82 g/mol, XLogP of 7.30, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propyl 3-hexyl-6-[8-oxo-8-[1-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propoxy]octyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 20609606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).