(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one

C8H10O4 — CID 146553663

IUPAC(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one
SMILESC/C=C1\OC(O)/C(=C/C)OC1=O
InChIInChI=1S/C8H10O4/c1-3-5-7(9)12-6(4-2)8(10)11-5/h3-4,7,9H,1-2H3/b5-3-,6-4-
InChIKeyNBGBFAYYPKXZLS-GLIMQPGKSA-N
MW170.16 g/mol
LogP0.69
Rot. Bonds

About (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one

(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one (PubChem CID 146553663) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one
PubChem CID146553663
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one
SMILESC/C=C1\OC(O)/C(=C/C)OC1=O
InChIInChI=1S/C8H10O4/c1-3-5-7(9)12-6(4-2)8(10)11-5/h3-4,7,9H,1-2H3/b5-3-,6-4-
InChIKeyNBGBFAYYPKXZLS-GLIMQPGKSA-N
XLogP0.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(4Z)-4-ethylidenedioxetan-3-one
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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one?
The IUPAC name of (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one (CID 146553663) is (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one.
What is the SMILES notation for (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one?
The canonical SMILES for (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one is C/C=C1\OC(O)/C(=C/C)OC1=O.
What is the InChIKey of (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one?
The InChIKey is NBGBFAYYPKXZLS-GLIMQPGKSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5-7(9)12-6(4-2)8(10)11-5/h3-4,7,9H,1-2H3/b5-3-,6-4-.
What are the key properties of (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one?
(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one has a molecular weight of 170.16 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one is sourced from PubChem (CID 146553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).