(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H22BrNO2 — CID 11381148

IUPAC(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCC/C(Br)=C\N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H22BrNO2/c1-4-5-6-7-11(14)8-15-12(10(2)3)9-17-13(15)16/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t12-/m1/s1
InChIKeyVUZARXNQJCCLOU-JATZPVMKSA-N
MW304.23 g/mol
LogP4.28
Rot. Bonds6

About (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11381148) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11381148
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Name(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCC/C(Br)=C\N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H22BrNO2/c1-4-5-6-7-11(14)8-15-12(10(2)3)9-17-13(15)16/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t12-/m1/s1
InChIKeyVUZARXNQJCCLOU-JATZPVMKSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11381148) is (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCC/C(Br)=C\N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VUZARXNQJCCLOU-JATZPVMKSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-4-5-6-7-11(14)8-15-12(10(2)3)9-17-13(15)16/h8,10,12H,4-7,9H2,1-3H3/b11-8+/t12-/m1/s1.
What are the key properties of (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 304.23 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-2-bromohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11381148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).