hept-4-ene-2,3-diol

C7H14O2 — CID 54484674

IUPAChept-4-ene-2,3-diol
SMILESCCC=CC(O)C(C)O
InChIInChI=1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h4-9H,3H2,1-2H3
InChIKeyVYGZDJXGWSVCRX-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.69
Rot. Bonds3

About hept-4-ene-2,3-diol

hept-4-ene-2,3-diol (PubChem CID 54484674) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is hept-4-ene-2,3-diol.

Molecular Properties

Compound Namehept-4-ene-2,3-diol
PubChem CID54484674
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namehept-4-ene-2,3-diol
SMILESCCC=CC(O)C(C)O
InChIInChI=1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h4-9H,3H2,1-2H3
InChIKeyVYGZDJXGWSVCRX-UHFFFAOYSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-4-ene-2,3-diol?
The IUPAC name of hept-4-ene-2,3-diol (CID 54484674) is hept-4-ene-2,3-diol.
What is the SMILES notation for hept-4-ene-2,3-diol?
The canonical SMILES for hept-4-ene-2,3-diol is CCC=CC(O)C(C)O.
What is the InChIKey of hept-4-ene-2,3-diol?
The InChIKey is VYGZDJXGWSVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h4-9H,3H2,1-2H3.
What are the key properties of hept-4-ene-2,3-diol?
hept-4-ene-2,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-4-ene-2,3-diol is sourced from PubChem (CID 54484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).