ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate

C12H20O4 — CID 102450905

IUPACethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C(C)C)[C@@H](O)C(C)=O
InChIInChI=1S/C12H20O4/c1-5-16-11(14)7-6-10(8(2)3)12(15)9(4)13/h6-8,10,12,15H,5H2,1-4H3/b7-6+/t10-,12-/m0/s1
InChIKeyBAXBNGJNNCSOTM-RIVSHMCHSA-N
MW228.29 g/mol
LogP1.33
Rot. Bonds6

About ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate

ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate (PubChem CID 102450905) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
PubChem CID102450905
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C(C)C)[C@@H](O)C(C)=O
InChIInChI=1S/C12H20O4/c1-5-16-11(14)7-6-10(8(2)3)12(15)9(4)13/h6-8,10,12,15H,5H2,1-4H3/b7-6+/t10-,12-/m0/s1
InChIKeyBAXBNGJNNCSOTM-RIVSHMCHSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.33
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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Related Compounds

ethyl 4-hydroxyhex-2-enoate
CID 568162
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
CID 102450906
ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
CID 132524974
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (E,4S,5R)-6,6-dimethoxy-5-(nitromethyl)-4-propan-2-ylhex-2-enoate
CID 25147127
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate (CID 102450905) is ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate is CCOC(=O)/C=C/[C@@H](C(C)C)[C@@H](O)C(C)=O.
What is the InChIKey of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate?
The InChIKey is BAXBNGJNNCSOTM-RIVSHMCHSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-16-11(14)7-6-10(8(2)3)12(15)9(4)13/h6-8,10,12,15H,5H2,1-4H3/b7-6+/t10-,12-/m0/s1.
What are the key properties of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate?
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate is sourced from PubChem (CID 102450905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).