hept-1-yne-1,3-diol

C7H12O2 — CID 18401946

IUPAChept-1-yne-1,3-diol
SMILESCCCCC(O)C#CO
InChIInChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-4H2,1H3
InChIKeyLEWFFYUXJNVRHK-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.87
Rot. Bonds3

About hept-1-yne-1,3-diol

hept-1-yne-1,3-diol (PubChem CID 18401946) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is hept-1-yne-1,3-diol.

Molecular Properties

Compound Namehept-1-yne-1,3-diol
PubChem CID18401946
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namehept-1-yne-1,3-diol
SMILESCCCCC(O)C#CO
InChIInChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-4H2,1H3
InChIKeyLEWFFYUXJNVRHK-UHFFFAOYSA-N
XLogP0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71364763
(4S)-1,1,1-trifluoronon-2-yn-4-ol
CID 10535800
(3R)-1-trimethylsilylpentadec-1-yn-3-ol
CID 10946406
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CID 11449349

Frequently Asked Questions

What is the IUPAC name of hept-1-yne-1,3-diol?
The IUPAC name of hept-1-yne-1,3-diol (CID 18401946) is hept-1-yne-1,3-diol.
What is the SMILES notation for hept-1-yne-1,3-diol?
The canonical SMILES for hept-1-yne-1,3-diol is CCCCC(O)C#CO.
What is the InChIKey of hept-1-yne-1,3-diol?
The InChIKey is LEWFFYUXJNVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-4H2,1H3.
What are the key properties of hept-1-yne-1,3-diol?
hept-1-yne-1,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-yne-1,3-diol is sourced from PubChem (CID 18401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).