hept-1-en-5-yn-3-ol

C7H10O — CID 12535702

IUPAChept-1-en-5-yn-3-ol
SMILESC=CC(O)CC#CC
InChIInChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h4,7-8H,2,6H2,1H3
InChIKeyPDLPRXSKVVLBEA-UHFFFAOYSA-N
MW110.16 g/mol
LogP0.95
Rot. Bonds2

About hept-1-en-5-yn-3-ol

hept-1-en-5-yn-3-ol (PubChem CID 12535702) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is hept-1-en-5-yn-3-ol.

Molecular Properties

Compound Namehept-1-en-5-yn-3-ol
PubChem CID12535702
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Namehept-1-en-5-yn-3-ol
SMILESC=CC(O)CC#CC
InChIInChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h4,7-8H,2,6H2,1H3
InChIKeyPDLPRXSKVVLBEA-UHFFFAOYSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-1-en-5-yn-3-ol?
The IUPAC name of hept-1-en-5-yn-3-ol (CID 12535702) is hept-1-en-5-yn-3-ol.
What is the SMILES notation for hept-1-en-5-yn-3-ol?
The canonical SMILES for hept-1-en-5-yn-3-ol is C=CC(O)CC#CC.
What is the InChIKey of hept-1-en-5-yn-3-ol?
The InChIKey is PDLPRXSKVVLBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-5-6-7(8)4-2/h4,7-8H,2,6H2,1H3.
What are the key properties of hept-1-en-5-yn-3-ol?
hept-1-en-5-yn-3-ol has a molecular weight of 110.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-5-yn-3-ol is sourced from PubChem (CID 12535702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).