methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate

C9H14O4 — CID 11694023

IUPACmethyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate
SMILESCOC(=O)C[C@@H](O)[C@@H](C)/C=C/C=O
InChIInChI=1S/C9H14O4/c1-7(4-3-5-10)8(11)6-9(12)13-2/h3-5,7-8,11H,6H2,1-2H3/b4-3+/t7-,8+/m0/s1
InChIKeyQUWMVGYUEGBJPU-XMYQNILUSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds5

About methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate

methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate (PubChem CID 11694023) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate
PubChem CID11694023
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate
SMILESCOC(=O)C[C@@H](O)[C@@H](C)/C=C/C=O
InChIInChI=1S/C9H14O4/c1-7(4-3-5-10)8(11)6-9(12)13-2/h3-5,7-8,11H,6H2,1-2H3/b4-3+/t7-,8+/m0/s1
InChIKeyQUWMVGYUEGBJPU-XMYQNILUSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
CID 11586337
methyl (2R,3S)-2-ethenyl-3-hydroxypentanoate
CID 139242161
methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate
CID 139242162
(Z,2S)-2-[(1S)-1-acetyloxypropyl]-7-oxohept-5-enoic acid
CID 164669882
(Z)-Delta-methoxymycolate
CID 91972272
methyl (1R,6R)-6-hydroxycyclohex-3-ene-1-carboxylate
CID 15637023
2-Methyl-7-oxohept-5-enoic acid
CID 57043369
ethyl (3Z)-2-(1-hydroxy-2-methylpropyl)pent-3-enoate
CID 58725303
Methyl 3-hydroxy-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 70378477
Ethyl 2-(1-hydroxy-2-methylpropyl)pent-3-enoate
CID 72402589
(E,2R,3S,4S)-3-hydroxy-2,4-dimethylhept-5-enoic acid
CID 87312991
(Z)-2-(1-hydroxy-2-methylpropyl)pent-3-enoic acid
CID 87914816

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate?
The IUPAC name of methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate (CID 11694023) is methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate.
What is the SMILES notation for methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate?
The canonical SMILES for methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate is COC(=O)C[C@@H](O)[C@@H](C)/C=C/C=O.
What is the InChIKey of methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate?
The InChIKey is QUWMVGYUEGBJPU-XMYQNILUSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(4-3-5-10)8(11)6-9(12)13-2/h3-5,7-8,11H,6H2,1-2H3/b4-3+/t7-,8+/m0/s1.
What are the key properties of methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate?
methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,4S)-3-hydroxy-4-methyl-7-oxohept-5-enoate is sourced from PubChem (CID 11694023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).