(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol

C8H12O4 — CID 89447197

IUPAC(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol
SMILESC/C(O)=C1\OCCO\C1=C(/C)O
InChIInChI=1S/C8H12O4/c1-5(9)7-8(6(2)10)12-4-3-11-7/h9-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyXBOJBQHQSCKNKO-KQQUZDAGSA-N
MW172.18 g/mol
LogP1.61
Rot. Bonds

About (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol

(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol (PubChem CID 89447197) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol.

Molecular Properties

Compound Name(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol
PubChem CID89447197
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol
SMILESC/C(O)=C1\OCCO\C1=C(/C)O
InChIInChI=1S/C8H12O4/c1-5(9)7-8(6(2)10)12-4-3-11-7/h9-10H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyXBOJBQHQSCKNKO-KQQUZDAGSA-N
XLogP1.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol?
The IUPAC name of (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol (CID 89447197) is (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol.
What is the SMILES notation for (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol?
The canonical SMILES for (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol is C/C(O)=C1\OCCO\C1=C(/C)O.
What is the InChIKey of (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol?
The InChIKey is XBOJBQHQSCKNKO-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)7-8(6(2)10)12-4-3-11-7/h9-10H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol?
(1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol has a molecular weight of 172.18 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3E)-3-(1-hydroxyethylidene)-1,4-dioxan-2-ylidene]ethanol is sourced from PubChem (CID 89447197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).