methyl 3-hydroxyoct-2-enoate

C9H16O3 — CID 139933241

IUPACmethyl 3-hydroxyoct-2-enoate
SMILESCCCCCC(O)=CC(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h7,10H,3-6H2,1-2H3
InChIKeyXDKDFGFECHOOSE-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-hydroxyoct-2-enoate

methyl 3-hydroxyoct-2-enoate (PubChem CID 139933241) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 3-hydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxyoct-2-enoate
PubChem CID139933241
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 3-hydroxyoct-2-enoate
SMILESCCCCCC(O)=CC(=O)OC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h7,10H,3-6H2,1-2H3
InChIKeyXDKDFGFECHOOSE-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxyoct-2-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 3,16-dihydroxyhexadec-2-enoate
CID 146242421
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
methyl (Z)-3-iodooct-2-enoate
CID 6421671
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
3-(3-hydroxytetradec-2-enoyloxy)hexadec-2-enoic acid
CID 140865830
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 3-iodohept-2-enoate
CID 71346581
3-(3-hydroxydec-2-enoyloxy)nonanoic acid
CID 140865772

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxyoct-2-enoate?
The IUPAC name of methyl 3-hydroxyoct-2-enoate (CID 139933241) is methyl 3-hydroxyoct-2-enoate.
What is the SMILES notation for methyl 3-hydroxyoct-2-enoate?
The canonical SMILES for methyl 3-hydroxyoct-2-enoate is CCCCCC(O)=CC(=O)OC.
What is the InChIKey of methyl 3-hydroxyoct-2-enoate?
The InChIKey is XDKDFGFECHOOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-8(10)7-9(11)12-2/h7,10H,3-6H2,1-2H3.
What are the key properties of methyl 3-hydroxyoct-2-enoate?
methyl 3-hydroxyoct-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxyoct-2-enoate is sourced from PubChem (CID 139933241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).