(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate

C7H7O5- — CID 18740290

IUPAC(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate
SMILESCC1(C)OC(=O)C(=C[O-])C(=O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3/p-1
InChIKeyDELRMBDZSMPFPS-UHFFFAOYSA-M
MW171.13 g/mol
LogP-0.93
Rot. Bonds

About (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate

(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate (PubChem CID 18740290) has the molecular formula C7H7O5- and a molecular weight of 171.13 g/mol. Its IUPAC name is (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate.

Molecular Properties

Compound Name(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate
PubChem CID18740290
Molecular FormulaC7H7O5-
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Name(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate
SMILESCC1(C)OC(=O)C(=C[O-])C(=O)O1
InChIInChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3/p-1
InChIKeyDELRMBDZSMPFPS-UHFFFAOYSA-M
XLogP-0.93
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate?
The IUPAC name of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate (CID 18740290) is (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate.
What is the SMILES notation for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate?
The canonical SMILES for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate is CC1(C)OC(=O)C(=C[O-])C(=O)O1.
What is the InChIKey of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate?
The InChIKey is DELRMBDZSMPFPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5/c1-7(2)11-5(9)4(3-8)6(10)12-7/h3,8H,1-2H3/p-1.
What are the key properties of (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate?
(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate has a molecular weight of 171.13 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methanolate is sourced from PubChem (CID 18740290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).