3-methyldodeca-4,6-diyn-3-ol

C13H20O — CID 134993954

IUPAC3-methyldodeca-4,6-diyn-3-ol
SMILESCCCCCC#CC#CC(C)(O)CC
InChIInChI=1S/C13H20O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h14H,4-8H2,1-3H3
InChIKeyGBXDPMULRPGCRQ-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.73
Rot. Bonds4

About 3-methyldodeca-4,6-diyn-3-ol

3-methyldodeca-4,6-diyn-3-ol (PubChem CID 134993954) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-methyldodeca-4,6-diyn-3-ol.

Molecular Properties

Compound Name3-methyldodeca-4,6-diyn-3-ol
PubChem CID134993954
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-methyldodeca-4,6-diyn-3-ol
SMILESCCCCCC#CC#CC(C)(O)CC
InChIInChI=1S/C13H20O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h14H,4-8H2,1-3H3
InChIKeyGBXDPMULRPGCRQ-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyltrideca-3,5-diyn-2-ol
CID 101092007
3-methylnon-4-yn-3-ol
CID 71352867
6-methyltridec-7-yn-6-ol
CID 10353086
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
2-methyldec-3-yne-1,2-diol
CID 121216457
undeca-3,5-diyn-1-ol
CID 15306342
6-methyloct-4-yne-1,6-diol
CID 71443572
dodeca-2,4-diyn-1-ol
CID 11816199
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
1-iodonona-1,3-diyne
CID 11806932
henicosa-2,4-diynoate
CID 102596615
hexadeca-2,4-diynoate
CID 102596611

Frequently Asked Questions

What is the IUPAC name of 3-methyldodeca-4,6-diyn-3-ol?
The IUPAC name of 3-methyldodeca-4,6-diyn-3-ol (CID 134993954) is 3-methyldodeca-4,6-diyn-3-ol.
What is the SMILES notation for 3-methyldodeca-4,6-diyn-3-ol?
The canonical SMILES for 3-methyldodeca-4,6-diyn-3-ol is CCCCCC#CC#CC(C)(O)CC.
What is the InChIKey of 3-methyldodeca-4,6-diyn-3-ol?
The InChIKey is GBXDPMULRPGCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h14H,4-8H2,1-3H3.
What are the key properties of 3-methyldodeca-4,6-diyn-3-ol?
3-methyldodeca-4,6-diyn-3-ol has a molecular weight of 192.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldodeca-4,6-diyn-3-ol is sourced from PubChem (CID 134993954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).