3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C38H53NO5 — CID 59850538

IUPAC3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=O)OC(c3ccccc3)(c3ccccc3)C2C(C)C)OCCO1
InChIInChI=1S/C38H53NO5/c1-4-5-6-11-20-27-37(42-29-30-43-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(44-36(39)41,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b19-10+
InChIKeyHAMVOXWWLUCUGN-VXLYETTFSA-N
MW603.84 g/mol
LogP9.32
Rot. Bonds18

About 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 59850538) has the molecular formula C38H53NO5 and a molecular weight of 603.84 g/mol. Its IUPAC name is 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID59850538
Molecular FormulaC38H53NO5
Molecular Weight603.84 g/mol
Exact Mass603.39
IUPAC Name3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=O)OC(c3ccccc3)(c3ccccc3)C2C(C)C)OCCO1
InChIInChI=1S/C38H53NO5/c1-4-5-6-11-20-27-37(42-29-30-43-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(44-36(39)41,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b19-10+
InChIKeyHAMVOXWWLUCUGN-VXLYETTFSA-N
XLogP9.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 59850538) is 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=O)OC(c3ccccc3)(c3ccccc3)C2C(C)C)OCCO1.
What is the InChIKey of 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HAMVOXWWLUCUGN-VXLYETTFSA-N. The full InChI is InChI=1S/C38H53NO5/c1-4-5-6-11-20-27-37(42-29-30-43-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(44-36(39)41,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b19-10+.
What are the key properties of 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 603.84 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59850538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).