hept-6-ene-2,4-diol

C7H14O2 — CID 542195

IUPAChept-6-ene-2,4-diol
SMILESC=CCC(O)CC(C)O
InChIInChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h3,6-9H,1,4-5H2,2H3
InChIKeyIKSZUZSICAXOHV-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.69
Rot. Bonds4

About hept-6-ene-2,4-diol

hept-6-ene-2,4-diol (PubChem CID 542195) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is hept-6-ene-2,4-diol.

Molecular Properties

Compound Namehept-6-ene-2,4-diol
PubChem CID542195
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namehept-6-ene-2,4-diol
SMILESC=CCC(O)CC(C)O
InChIInChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h3,6-9H,1,4-5H2,2H3
InChIKeyIKSZUZSICAXOHV-UHFFFAOYSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.69
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 hept-6-ene-2,4-diol?
The IUPAC name of hept-6-ene-2,4-diol (CID 542195) is hept-6-ene-2,4-diol.
What is the SMILES notation for hept-6-ene-2,4-diol?
The canonical SMILES for hept-6-ene-2,4-diol is C=CCC(O)CC(C)O.
What is the InChIKey of hept-6-ene-2,4-diol?
The InChIKey is IKSZUZSICAXOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h3,6-9H,1,4-5H2,2H3.
What are the key properties of hept-6-ene-2,4-diol?
hept-6-ene-2,4-diol has a molecular weight of 130.19 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-ene-2,4-diol is sourced from PubChem (CID 542195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).