hept-2-yn-1-ol

C7H12O — CID 535111

IUPAChept-2-yn-1-ol
SMILESCCCCC#CCO
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
InChIKeyOGDYROFIIXDTQK-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.17
Rot. Bonds2

About hept-2-yn-1-ol

hept-2-yn-1-ol (PubChem CID 535111) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is hept-2-yn-1-ol.

Molecular Properties

Compound Namehept-2-yn-1-ol
PubChem CID535111
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Namehept-2-yn-1-ol
SMILESCCCCC#CCO
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
InChIKeyOGDYROFIIXDTQK-UHFFFAOYSA-N
XLogP1.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of hept-2-yn-1-ol?
The IUPAC name of hept-2-yn-1-ol (CID 535111) is hept-2-yn-1-ol.
What is the SMILES notation for hept-2-yn-1-ol?
The canonical SMILES for hept-2-yn-1-ol is CCCCC#CCO.
What is the InChIKey of hept-2-yn-1-ol?
The InChIKey is OGDYROFIIXDTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3.
What are the key properties of hept-2-yn-1-ol?
hept-2-yn-1-ol has a molecular weight of 112.17 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-yn-1-ol is sourced from PubChem (CID 535111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).