(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one

C16H27NO3 — CID 101266408

IUPAC(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)CC
InChIInChI=1S/C16H27NO3/c1-5-7-8-9-10-13(4)15(18)17-14(12(3)6-2)11-20-16(17)19/h10,12,14H,5-9,11H2,1-4H3/b13-10+/t12?,14-/m1/s1
InChIKeyRQDCVDRMAQGWFQ-NBHVOHSWSA-N
MW281.40 g/mol
LogP3.91
Rot. Bonds7

About (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 101266408) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID101266408
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)CC
InChIInChI=1S/C16H27NO3/c1-5-7-8-9-10-13(4)15(18)17-14(12(3)6-2)11-20-16(17)19/h10,12,14H,5-9,11H2,1-4H3/b13-10+/t12?,14-/m1/s1
InChIKeyRQDCVDRMAQGWFQ-NBHVOHSWSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102362560
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122198488
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
(4S)-3-[(2S)-2-phenylselanylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23256057
3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoic acid
CID 20779374
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
(Z)-3-methylnon-3-en-2-one
CID 98567788
(4R)-3-[(5E,9E,13E)-15-bromo-5,9,13-trimethylpentadeca-5,9,13-trienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11851047
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746

Frequently Asked Questions

What is the IUPAC name of (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one (CID 101266408) is (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one is CCCCC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)CC.
What is the InChIKey of (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is RQDCVDRMAQGWFQ-NBHVOHSWSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-8-9-10-13(4)15(18)17-14(12(3)6-2)11-20-16(17)19/h10,12,14H,5-9,11H2,1-4H3/b13-10+/t12?,14-/m1/s1.
What are the key properties of (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 281.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butan-2-yl-3-[(E)-2-methyloct-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101266408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).