dioxane;octa-1,3-dien-1-ol

C12H22O3 — CID 173366505

IUPACdioxane;octa-1,3-dien-1-ol
SMILESC1CCOOC1.CCCCC=CC=CO
InChIInChI=1S/C8H14O.C4H8O2/c1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h5-9H,2-4H2,1H3;1-4H2
InChIKeyPRUFSIPGXOJSBJ-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.53
Rot. Bonds4

About dioxane;octa-1,3-dien-1-ol

dioxane;octa-1,3-dien-1-ol (PubChem CID 173366505) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is dioxane;octa-1,3-dien-1-ol.

Molecular Properties

Compound Namedioxane;octa-1,3-dien-1-ol
PubChem CID173366505
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Namedioxane;octa-1,3-dien-1-ol
SMILESC1CCOOC1.CCCCC=CC=CO
InChIInChI=1S/C8H14O.C4H8O2/c1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h5-9H,2-4H2,1H3;1-4H2
InChIKeyPRUFSIPGXOJSBJ-UHFFFAOYSA-N
XLogP3.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E)-octa-1,3-dien-1-ol
CID 154003406
tetradeca-1,3-dien-1-ol
CID 73437176
(1Z,3Z)-undeca-1,3-dien-1-ol
CID 86738537
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
(3E,5E)-deca-3,5-dien-1-ol
CID 118460601
(5E,7E)-hexadeca-5,7-diene
CID 13032294

Frequently Asked Questions

What is the IUPAC name of dioxane;octa-1,3-dien-1-ol?
The IUPAC name of dioxane;octa-1,3-dien-1-ol (CID 173366505) is dioxane;octa-1,3-dien-1-ol.
What is the SMILES notation for dioxane;octa-1,3-dien-1-ol?
The canonical SMILES for dioxane;octa-1,3-dien-1-ol is C1CCOOC1.CCCCC=CC=CO.
What is the InChIKey of dioxane;octa-1,3-dien-1-ol?
The InChIKey is PRUFSIPGXOJSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C4H8O2/c1-2-3-4-5-6-7-8-9;1-2-4-6-5-3-1/h5-9H,2-4H2,1H3;1-4H2.
What are the key properties of dioxane;octa-1,3-dien-1-ol?
dioxane;octa-1,3-dien-1-ol has a molecular weight of 214.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;octa-1,3-dien-1-ol is sourced from PubChem (CID 173366505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).