2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid

C13H18O8 — CID 22289120

IUPAC2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C13H18O8/c1-6(9(14)15)13(12(18)19,7(2)10(16)20-4)8(3)11(17)21-5/h7-8H,1H2,2-5H3,(H,14,15)(H,18,19)
InChIKeyNGDGQFVQJCDIDV-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.32
Rot. Bonds7

About 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid

2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid (PubChem CID 22289120) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
PubChem CID22289120
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C13H18O8/c1-6(9(14)15)13(12(18)19,7(2)10(16)20-4)8(3)11(17)21-5/h7-8H,1H2,2-5H3,(H,14,15)(H,18,19)
InChIKeyNGDGQFVQJCDIDV-UHFFFAOYSA-N
XLogP0.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid (CID 22289120) is 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)(C(C)C(=O)OC)C(C)C(=O)OC.
What is the InChIKey of 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
The InChIKey is NGDGQFVQJCDIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8/c1-6(9(14)15)13(12(18)19,7(2)10(16)20-4)8(3)11(17)21-5/h7-8H,1H2,2-5H3,(H,14,15)(H,18,19).
What are the key properties of 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid?
2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid has a molecular weight of 302.28 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).