hepta-2,4-diyn-1-ol

C7H8O — CID 10975431

IUPAChepta-2,4-diyn-1-ol
SMILESCCC#CC#CCO
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h8H,2,7H2,1H3
InChIKeyMXTNKCZYNHNANK-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.40
Rot. Bonds

About hepta-2,4-diyn-1-ol

hepta-2,4-diyn-1-ol (PubChem CID 10975431) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is hepta-2,4-diyn-1-ol.

Molecular Properties

Compound Namehepta-2,4-diyn-1-ol
PubChem CID10975431
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namehepta-2,4-diyn-1-ol
SMILESCCC#CC#CCO
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h8H,2,7H2,1H3
InChIKeyMXTNKCZYNHNANK-UHFFFAOYSA-N
XLogP0.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-2,4-diyn-1-ol?
The IUPAC name of hepta-2,4-diyn-1-ol (CID 10975431) is hepta-2,4-diyn-1-ol.
What is the SMILES notation for hepta-2,4-diyn-1-ol?
The canonical SMILES for hepta-2,4-diyn-1-ol is CCC#CC#CCO.
What is the InChIKey of hepta-2,4-diyn-1-ol?
The InChIKey is MXTNKCZYNHNANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h8H,2,7H2,1H3.
What are the key properties of hepta-2,4-diyn-1-ol?
hepta-2,4-diyn-1-ol has a molecular weight of 108.14 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4-diyn-1-ol is sourced from PubChem (CID 10975431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).