methyl (E)-6-hydroxy-4-methylhex-4-enoate

C8H14O3 — CID 5362872

IUPACmethyl (E)-6-hydroxy-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/CO
InChIInChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h5,9H,3-4,6H2,1-2H3/b7-5+
InChIKeyPQOBTUTWNHKPOV-FNORWQNLSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About methyl (E)-6-hydroxy-4-methylhex-4-enoate

methyl (E)-6-hydroxy-4-methylhex-4-enoate (PubChem CID 5362872) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (E)-6-hydroxy-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-hydroxy-4-methylhex-4-enoate
PubChem CID5362872
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (E)-6-hydroxy-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/CO
InChIInChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h5,9H,3-4,6H2,1-2H3/b7-5+
InChIKeyPQOBTUTWNHKPOV-FNORWQNLSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
methyl 4-methylocta-4,7-dienoate
CID 54283285
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
methyl 4-methylnona-4,8-dienoate
CID 71333092
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
8-hydroxy-2,6-dimethyloct-6-en-3-one
CID 54166148
methyl (E)-4-methyl-9-trimethylsilylnon-4-en-8-ynoate
CID 88784591
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methyl 5-methylhex-4-enoate
CID 10909672
(Z)-3-methylpent-2-ene-1,5-diol
CID 12561740

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-hydroxy-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-hydroxy-4-methylhex-4-enoate (CID 5362872) is methyl (E)-6-hydroxy-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-hydroxy-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-hydroxy-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/CO.
What is the InChIKey of methyl (E)-6-hydroxy-4-methylhex-4-enoate?
The InChIKey is PQOBTUTWNHKPOV-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h5,9H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-6-hydroxy-4-methylhex-4-enoate?
methyl (E)-6-hydroxy-4-methylhex-4-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-hydroxy-4-methylhex-4-enoate is sourced from PubChem (CID 5362872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).