2,3-dimethylhept-5-ene-2,4-diol

C9H18O2 — CID 57196698

IUPAC2,3-dimethylhept-5-ene-2,4-diol
SMILESCC=CC(O)C(C)C(C)(C)O
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3
InChIKeyTYYJZMXHCABLCL-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds3

About 2,3-dimethylhept-5-ene-2,4-diol

2,3-dimethylhept-5-ene-2,4-diol (PubChem CID 57196698) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2,3-dimethylhept-5-ene-2,4-diol.

Molecular Properties

Compound Name2,3-dimethylhept-5-ene-2,4-diol
PubChem CID57196698
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2,3-dimethylhept-5-ene-2,4-diol
SMILESCC=CC(O)C(C)C(C)(C)O
InChIInChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3
InChIKeyTYYJZMXHCABLCL-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 2,3-dimethylhept-5-ene-2,4-diol?
The IUPAC name of 2,3-dimethylhept-5-ene-2,4-diol (CID 57196698) is 2,3-dimethylhept-5-ene-2,4-diol.
What is the SMILES notation for 2,3-dimethylhept-5-ene-2,4-diol?
The canonical SMILES for 2,3-dimethylhept-5-ene-2,4-diol is CC=CC(O)C(C)C(C)(C)O.
What is the InChIKey of 2,3-dimethylhept-5-ene-2,4-diol?
The InChIKey is TYYJZMXHCABLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3.
What are the key properties of 2,3-dimethylhept-5-ene-2,4-diol?
2,3-dimethylhept-5-ene-2,4-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhept-5-ene-2,4-diol is sourced from PubChem (CID 57196698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).