methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate

C9H16O3 — CID 11298226

IUPACmethyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
SMILESCOC(=O)C(O)/C(C)=C/C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)5-7(3)8(10)9(11)12-4/h5-6,8,10H,1-4H3/b7-5+
InChIKeyKLSCVVJERJDUCN-FNORWQNLSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds3

About methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate

methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate (PubChem CID 11298226) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
PubChem CID11298226
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
SMILESCOC(=O)C(O)/C(C)=C/C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)5-7(3)8(10)9(11)12-4/h5-6,8,10H,1-4H3/b7-5+
InChIKeyKLSCVVJERJDUCN-FNORWQNLSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-2-hydroxy-3,5-dimethylhex-3-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

dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716
methyl (E)-2-hydroxy-3-methylhept-3-enoate
CID 22150999
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
4-methoxypent-3-en-2-ol
CID 71375431
methyl 2-methanidylpropanoate;zinc
CID 170330092
1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
CID 88788844
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
CID 15370871

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate?
The IUPAC name of methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate (CID 11298226) is methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate is COC(=O)C(O)/C(C)=C/C(C)C.
What is the InChIKey of methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate?
The InChIKey is KLSCVVJERJDUCN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)5-7(3)8(10)9(11)12-4/h5-6,8,10H,1-4H3/b7-5+.
What are the key properties of methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate?
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate is sourced from PubChem (CID 11298226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).