methyl 9-hydroxynona-4,7-diynoate

C10H12O3 — CID 11275374

IUPACmethyl 9-hydroxynona-4,7-diynoate
SMILESCOC(=O)CCC#CCC#CCO
InChIInChI=1S/C10H12O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,3,6,8-9H2,1H3
InChIKeyPJFHTYZMHDWLAN-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.33
Rot. Bonds2

About methyl 9-hydroxynona-4,7-diynoate

methyl 9-hydroxynona-4,7-diynoate (PubChem CID 11275374) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 9-hydroxynona-4,7-diynoate.

Molecular Properties

Compound Namemethyl 9-hydroxynona-4,7-diynoate
PubChem CID11275374
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 9-hydroxynona-4,7-diynoate
SMILESCOC(=O)CCC#CCC#CCO
InChIInChI=1S/C10H12O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,3,6,8-9H2,1H3
InChIKeyPJFHTYZMHDWLAN-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 9-hydroxynona-4,7-diynoate 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 oct-4-ynedioate
CID 10954517
dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
CID 159577279
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
dimethyl (E)-dec-4-en-6-ynedioate
CID 102239978
methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
CID 11483975
methyl (Z)-pentacos-8-en-4-ynoate
CID 10715458
bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
CID 123989989
methane;methyl 3-hydroxypropanoate
CID 165023436
methyl octadec-9-ynoate
CID 534587
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
nona-2,5-diyne-1,9-diol
CID 175119403
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxynona-4,7-diynoate?
The IUPAC name of methyl 9-hydroxynona-4,7-diynoate (CID 11275374) is methyl 9-hydroxynona-4,7-diynoate.
What is the SMILES notation for methyl 9-hydroxynona-4,7-diynoate?
The canonical SMILES for methyl 9-hydroxynona-4,7-diynoate is COC(=O)CCC#CCC#CCO.
What is the InChIKey of methyl 9-hydroxynona-4,7-diynoate?
The InChIKey is PJFHTYZMHDWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,3,6,8-9H2,1H3.
What are the key properties of methyl 9-hydroxynona-4,7-diynoate?
methyl 9-hydroxynona-4,7-diynoate has a molecular weight of 180.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxynona-4,7-diynoate is sourced from PubChem (CID 11275374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).