heptadeca-4,6-diyne-1,8-diol

C17H28O2 — CID 175955056

IUPACheptadeca-4,6-diyne-1,8-diol
SMILESCCCCCCCCCC(O)C#CC#CCCCO
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h17-19H,2-6,8,10-11,13-14,16H2,1H3
InChIKeyVCPMIOZCPHKNKY-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.27
Rot. Bonds10

About heptadeca-4,6-diyne-1,8-diol

heptadeca-4,6-diyne-1,8-diol (PubChem CID 175955056) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is heptadeca-4,6-diyne-1,8-diol.

Molecular Properties

Compound Nameheptadeca-4,6-diyne-1,8-diol
PubChem CID175955056
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameheptadeca-4,6-diyne-1,8-diol
SMILESCCCCCCCCCC(O)C#CC#CCCCO
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h17-19H,2-6,8,10-11,13-14,16H2,1H3
InChIKeyVCPMIOZCPHKNKY-UHFFFAOYSA-N
XLogP3.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptadeca-4,6-diyne-1,8-diol 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

heptadec-16-en-4,6-diyn-8-ol
CID 162872076
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(14R)-14-hydroxyoctadeca-10,12-diynoic acid
CID 2337328
hexadeca-9,11-diyn-1-ol
CID 24975633
undeca-3,5-diyn-1-ol
CID 15306342
nonadeca-1,4,6-triyn-3-ol
CID 138979996
(3R)-2-methyltricosa-4,6,8-triyn-3-ol
CID 53475583
hexadec-12-yne-1,11,14-triol
CID 177314687

Frequently Asked Questions

What is the IUPAC name of heptadeca-4,6-diyne-1,8-diol?
The IUPAC name of heptadeca-4,6-diyne-1,8-diol (CID 175955056) is heptadeca-4,6-diyne-1,8-diol.
What is the SMILES notation for heptadeca-4,6-diyne-1,8-diol?
The canonical SMILES for heptadeca-4,6-diyne-1,8-diol is CCCCCCCCCC(O)C#CC#CCCCO.
What is the InChIKey of heptadeca-4,6-diyne-1,8-diol?
The InChIKey is VCPMIOZCPHKNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h17-19H,2-6,8,10-11,13-14,16H2,1H3.
What are the key properties of heptadeca-4,6-diyne-1,8-diol?
heptadeca-4,6-diyne-1,8-diol has a molecular weight of 264.41 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-4,6-diyne-1,8-diol is sourced from PubChem (CID 175955056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).