4,6-dimethylhept-6-ene-2,5-diol

C9H18O2 — CID 56985999

IUPAC4,6-dimethylhept-6-ene-2,5-diol
SMILESC=C(C)C(O)C(C)CC(C)O
InChIInChI=1S/C9H18O2/c1-6(2)9(11)7(3)5-8(4)10/h7-11H,1,5H2,2-4H3
InChIKeyJMWBJNQNXQPAFO-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds4

About 4,6-dimethylhept-6-ene-2,5-diol

4,6-dimethylhept-6-ene-2,5-diol (PubChem CID 56985999) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4,6-dimethylhept-6-ene-2,5-diol.

Molecular Properties

Compound Name4,6-dimethylhept-6-ene-2,5-diol
PubChem CID56985999
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4,6-dimethylhept-6-ene-2,5-diol
SMILESC=C(C)C(O)C(C)CC(C)O
InChIInChI=1S/C9H18O2/c1-6(2)9(11)7(3)5-8(4)10/h7-11H,1,5H2,2-4H3
InChIKeyJMWBJNQNXQPAFO-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylhept-6-ene-2,5-diol?
The IUPAC name of 4,6-dimethylhept-6-ene-2,5-diol (CID 56985999) is 4,6-dimethylhept-6-ene-2,5-diol.
What is the SMILES notation for 4,6-dimethylhept-6-ene-2,5-diol?
The canonical SMILES for 4,6-dimethylhept-6-ene-2,5-diol is C=C(C)C(O)C(C)CC(C)O.
What is the InChIKey of 4,6-dimethylhept-6-ene-2,5-diol?
The InChIKey is JMWBJNQNXQPAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)9(11)7(3)5-8(4)10/h7-11H,1,5H2,2-4H3.
What are the key properties of 4,6-dimethylhept-6-ene-2,5-diol?
4,6-dimethylhept-6-ene-2,5-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylhept-6-ene-2,5-diol is sourced from PubChem (CID 56985999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).