methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate

C10H16O4 — CID 10965524

IUPACmethyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate
SMILESC/C=C/[C@@H](C)[C@@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-7(2)10(3,13)8(11)9(12)14-4/h5-7,13H,1-4H3/b6-5+/t7-,10-/m1/s1
InChIKeyBWCHPOPLZTYRGG-JVVNSHGZSA-N
MW200.23 g/mol
LogP0.69
Rot. Bonds4

About methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate

methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate (PubChem CID 10965524) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate
PubChem CID10965524
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate
SMILESC/C=C/[C@@H](C)[C@@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-6-7(2)10(3,13)8(11)9(12)14-4/h5-7,13H,1-4H3/b6-5+/t7-,10-/m1/s1
InChIKeyBWCHPOPLZTYRGG-JVVNSHGZSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
CID 11116519
methyl (2S,3S)-2-ethenyl-3-hydroxy-3-methylpentanoate
CID 15321717
methyl (E,3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 10877829
(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid
CID 22242040
Methyl 3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54110345
ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54188963
methyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 91345227
Methyl 6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 129658421
2-Acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid
CID 173184151
methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 15350845
methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate
CID 15350848
methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate
CID 15350849

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate?
The IUPAC name of methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate (CID 10965524) is methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate.
What is the SMILES notation for methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate?
The canonical SMILES for methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate is C/C=C/[C@@H](C)[C@@](C)(O)C(=O)C(=O)OC.
What is the InChIKey of methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate?
The InChIKey is BWCHPOPLZTYRGG-JVVNSHGZSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-7(2)10(3,13)8(11)9(12)14-4/h5-7,13H,1-4H3/b6-5+/t7-,10-/m1/s1.
What are the key properties of methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate?
methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate is sourced from PubChem (CID 10965524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).