(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one

C14H21NO2 — CID 90436262

IUPAC(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC(C=C)=C(C)[C@H]1OC(=O)N(C(C)C)[C@H]1C
InChIInChI=1S/C14H21NO2/c1-7-12(8-2)10(5)13-11(6)15(9(3)4)14(16)17-13/h7-9,11,13H,1-2H2,3-6H3/t11-,13+/m0/s1
InChIKeySMYBWVZDHSNUNM-WCQYABFASA-N
MW235.33 g/mol
LogP3.29
Rot. Bonds4

About (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one

(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90436262) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90436262
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC(C=C)=C(C)[C@H]1OC(=O)N(C(C)C)[C@H]1C
InChIInChI=1S/C14H21NO2/c1-7-12(8-2)10(5)13-11(6)15(9(3)4)14(16)17-13/h7-9,11,13H,1-2H2,3-6H3/t11-,13+/m0/s1
InChIKeySMYBWVZDHSNUNM-WCQYABFASA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one (CID 90436262) is (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one is C=CC(C=C)=C(C)[C@H]1OC(=O)N(C(C)C)[C@H]1C.
What is the InChIKey of (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is SMYBWVZDHSNUNM-WCQYABFASA-N. The full InChI is InChI=1S/C14H21NO2/c1-7-12(8-2)10(5)13-11(6)15(9(3)4)14(16)17-13/h7-9,11,13H,1-2H2,3-6H3/t11-,13+/m0/s1.
What are the key properties of (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one?
(4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(3-ethenylpenta-2,4-dien-2-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90436262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).