octa-1,3,5-trien-3-ol

C8H12O — CID 87486401

IUPACocta-1,3,5-trien-3-ol
SMILESC=CC(O)=CC=CCC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-7,9H,2-3H2,1H3
InChIKeyFITOZQVMAXTGNJ-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.58
Rot. Bonds3

About octa-1,3,5-trien-3-ol

octa-1,3,5-trien-3-ol (PubChem CID 87486401) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-1,3,5-trien-3-ol.

Molecular Properties

Compound Nameocta-1,3,5-trien-3-ol
PubChem CID87486401
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-1,3,5-trien-3-ol
SMILESC=CC(O)=CC=CCC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-7,9H,2-3H2,1H3
InChIKeyFITOZQVMAXTGNJ-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.58
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 octa-1,3,5-trien-3-ol?
The IUPAC name of octa-1,3,5-trien-3-ol (CID 87486401) is octa-1,3,5-trien-3-ol.
What is the SMILES notation for octa-1,3,5-trien-3-ol?
The canonical SMILES for octa-1,3,5-trien-3-ol is C=CC(O)=CC=CCC.
What is the InChIKey of octa-1,3,5-trien-3-ol?
The InChIKey is FITOZQVMAXTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-7,9H,2-3H2,1H3.
What are the key properties of octa-1,3,5-trien-3-ol?
octa-1,3,5-trien-3-ol has a molecular weight of 124.18 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,3,5-trien-3-ol is sourced from PubChem (CID 87486401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).