ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate

C10H16O4 — CID 57337798

IUPACethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-14-9(12)6-5-7(2)10(13)8(3)11/h5-7,10,13H,4H2,1-3H3/b6-5+/t7-,10-/m1/s1
InChIKeyDFCGJDIACCDDHL-JVVNSHGZSA-N
MW200.23 g/mol
LogP0.69
Rot. Bonds5

About ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate

ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate (PubChem CID 57337798) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
PubChem CID57337798
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-14-9(12)6-5-7(2)10(13)8(3)11/h5-7,10,13H,4H2,1-3H3/b6-5+/t7-,10-/m1/s1
InChIKeyDFCGJDIACCDDHL-JVVNSHGZSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.69
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

Phomopsolide A
CID 6442340
Grahamimycin A
CID 6441867
CID 44559465
CID 44559465
(3Z,6R,9Z,11R,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,9-diene-2,8-dione
CID 101670023
(3Z,6R,9Z,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 102239699
[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 134158430
[(2S,3S)-2-[(Z,4S)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 162990697
6,7-(E)-Phomopsolide A
CID 10357086
Phomopsolide C
CID 11312425
methyl (E)-5-hydroxy-6-methylhept-2-enoate
CID 10103614
(3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 10356400
methyl (E,4R,5R)-5-hydroxy-4,6-dimethylhept-2-enoate
CID 10997749

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate (CID 57337798) is ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(C)=O.
What is the InChIKey of ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate?
The InChIKey is DFCGJDIACCDDHL-JVVNSHGZSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-9(12)6-5-7(2)10(13)8(3)11/h5-7,10,13H,4H2,1-3H3/b6-5+/t7-,10-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate?
ethyl (E,4R,5R)-5-hydroxy-4-methyl-6-oxohept-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.69, 5 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-4-methyl-6-oxohept-2-enoate is sourced from PubChem (CID 57337798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).