6-methylhept-3-yne-1,5-diol

C8H14O2 — CID 127046777

IUPAC6-methylhept-3-yne-1,5-diol
SMILESCC(C)C(O)C#CCCO
InChIInChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h7-10H,4,6H2,1-2H3
InChIKeyFFDMHZPZXUYCTA-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.39
Rot. Bonds2

About 6-methylhept-3-yne-1,5-diol

6-methylhept-3-yne-1,5-diol (PubChem CID 127046777) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 6-methylhept-3-yne-1,5-diol.

Molecular Properties

Compound Name6-methylhept-3-yne-1,5-diol
PubChem CID127046777
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name6-methylhept-3-yne-1,5-diol
SMILESCC(C)C(O)C#CCCO
InChIInChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h7-10H,4,6H2,1-2H3
InChIKeyFFDMHZPZXUYCTA-UHFFFAOYSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methylhept-3-yne-1,5-diol?
The IUPAC name of 6-methylhept-3-yne-1,5-diol (CID 127046777) is 6-methylhept-3-yne-1,5-diol.
What is the SMILES notation for 6-methylhept-3-yne-1,5-diol?
The canonical SMILES for 6-methylhept-3-yne-1,5-diol is CC(C)C(O)C#CCCO.
What is the InChIKey of 6-methylhept-3-yne-1,5-diol?
The InChIKey is FFDMHZPZXUYCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2)8(10)5-3-4-6-9/h7-10H,4,6H2,1-2H3.
What are the key properties of 6-methylhept-3-yne-1,5-diol?
6-methylhept-3-yne-1,5-diol has a molecular weight of 142.20 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-3-yne-1,5-diol is sourced from PubChem (CID 127046777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).