[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate

C15H22O4 — CID 162912111

IUPAC[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C[C@H](O)[C@H]([C@@H](C)CC)CC1=O
InChIInChI=1S/C15H22O4/c1-5-9(3)11-7-13(17)14(8-12(11)16)19-15(18)10(4)6-2/h6,8-9,11-12,16H,5,7H2,1-4H3/b10-6-/t9-,11-,12-/m0/s1
InChIKeyZPCDMUKEHIEOLP-VTRHIXLQSA-N
MW266.34 g/mol
LogP2.38
Rot. Bonds4

About [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate

[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162912111) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162912111
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C[C@H](O)[C@H]([C@@H](C)CC)CC1=O
InChIInChI=1S/C15H22O4/c1-5-9(3)11-7-13(17)14(8-12(11)16)19-15(18)10(4)6-2/h6,8-9,11-12,16H,5,7H2,1-4H3/b10-6-/t9-,11-,12-/m0/s1
InChIKeyZPCDMUKEHIEOLP-VTRHIXLQSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate (CID 162912111) is [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1=C[C@H](O)[C@H]([C@@H](C)CC)CC1=O.
What is the InChIKey of [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZPCDMUKEHIEOLP-VTRHIXLQSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-9(3)11-7-13(17)14(8-12(11)16)19-15(18)10(4)6-2/h6,8-9,11-12,16H,5,7H2,1-4H3/b10-6-/t9-,11-,12-/m0/s1.
What are the key properties of [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162912111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).