hepta-1,3-dien-2-ol

C7H12O — CID 71436080

IUPAChepta-1,3-dien-2-ol
SMILESC=C(O)C=CCCC
InChIInChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6,8H,2-4H2,1H3
InChIKeyUYHMBFXYBBNQPH-UHFFFAOYSA-N
MW112.17 g/mol
LogP2.41
Rot. Bonds3

About hepta-1,3-dien-2-ol

hepta-1,3-dien-2-ol (PubChem CID 71436080) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is hepta-1,3-dien-2-ol.

Molecular Properties

Compound Namehepta-1,3-dien-2-ol
PubChem CID71436080
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Namehepta-1,3-dien-2-ol
SMILESC=C(O)C=CCCC
InChIInChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6,8H,2-4H2,1H3
InChIKeyUYHMBFXYBBNQPH-UHFFFAOYSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hepta-1,3-dien-2-ol?
The IUPAC name of hepta-1,3-dien-2-ol (CID 71436080) is hepta-1,3-dien-2-ol.
What is the SMILES notation for hepta-1,3-dien-2-ol?
The canonical SMILES for hepta-1,3-dien-2-ol is C=C(O)C=CCCC.
What is the InChIKey of hepta-1,3-dien-2-ol?
The InChIKey is UYHMBFXYBBNQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6,8H,2-4H2,1H3.
What are the key properties of hepta-1,3-dien-2-ol?
hepta-1,3-dien-2-ol has a molecular weight of 112.17 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-dien-2-ol is sourced from PubChem (CID 71436080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).