2-methylhept-3-yne-2,6-diol

C8H14O2 — CID 29098

IUPAC2-methylhept-3-yne-2,6-diol
SMILESCC(O)CC#CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(9)5-4-6-8(2,3)10/h7,9-10H,5H2,1-3H3
InChIKeyGJZNBRCVPFRBHO-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds1

About 2-methylhept-3-yne-2,6-diol

2-methylhept-3-yne-2,6-diol (PubChem CID 29098) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methylhept-3-yne-2,6-diol.

Molecular Properties

Compound Name2-methylhept-3-yne-2,6-diol
PubChem CID29098
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methylhept-3-yne-2,6-diol
SMILESCC(O)CC#CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(9)5-4-6-8(2,3)10/h7,9-10H,5H2,1-3H3
InChIKeyGJZNBRCVPFRBHO-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.53
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 2-methylhept-3-yne-2,6-diol?
The IUPAC name of 2-methylhept-3-yne-2,6-diol (CID 29098) is 2-methylhept-3-yne-2,6-diol.
What is the SMILES notation for 2-methylhept-3-yne-2,6-diol?
The canonical SMILES for 2-methylhept-3-yne-2,6-diol is CC(O)CC#CC(C)(C)O.
What is the InChIKey of 2-methylhept-3-yne-2,6-diol?
The InChIKey is GJZNBRCVPFRBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(9)5-4-6-8(2,3)10/h7,9-10H,5H2,1-3H3.
What are the key properties of 2-methylhept-3-yne-2,6-diol?
2-methylhept-3-yne-2,6-diol has a molecular weight of 142.20 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-3-yne-2,6-diol is sourced from PubChem (CID 29098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).