methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate

C9H14O4 — CID 14817227

IUPACmethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)CC(C)C
InChIInChI=1S/C9H14O4/c1-6(2)4-7(10)5-8(11)9(12)13-3/h5-6,11H,4H2,1-3H3/b8-5-
InChIKeyPNNCUSXNSISSMQ-YVMONPNESA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds4

About methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate

methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate (PubChem CID 14817227) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
PubChem CID14817227
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)CC(C)C
InChIInChI=1S/C9H14O4/c1-6(2)4-7(10)5-8(11)9(12)13-3/h5-6,11H,4H2,1-3H3/b8-5-
InChIKeyPNNCUSXNSISSMQ-YVMONPNESA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate (CID 14817227) is methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate is COC(=O)/C(O)=C/C(=O)CC(C)C.
What is the InChIKey of methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
The InChIKey is PNNCUSXNSISSMQ-YVMONPNESA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)4-7(10)5-8(11)9(12)13-3/h5-6,11H,4H2,1-3H3/b8-5-.
What are the key properties of methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate?
methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate is sourced from PubChem (CID 14817227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).