2-methylidenebutanedioic acid;propane-1,2-diol

C8H14O6 — CID 87830056

IUPAC2-methylidenebutanedioic acid;propane-1,2-diol
SMILESC=C(CC(=O)O)C(=O)O.CC(O)CO
InChIInChI=1S/C5H6O4.C3H8O2/c1-3(5(8)9)2-4(6)7;1-3(5)2-4/h1-2H2,(H,6,7)(H,8,9);3-5H,2H2,1H3
InChIKeyNIIPIZQUTNTVMX-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.54
Rot. Bonds4

About 2-methylidenebutanedioic acid;propane-1,2-diol

2-methylidenebutanedioic acid;propane-1,2-diol (PubChem CID 87830056) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;propane-1,2-diol.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;propane-1,2-diol
PubChem CID87830056
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2-methylidenebutanedioic acid;propane-1,2-diol
SMILESC=C(CC(=O)O)C(=O)O.CC(O)CO
InChIInChI=1S/C5H6O4.C3H8O2/c1-3(5(8)9)2-4(6)7;1-3(5)2-4/h1-2H2,(H,6,7)(H,8,9);3-5H,2H2,1H3
InChIKeyNIIPIZQUTNTVMX-UHFFFAOYSA-N
XLogP-0.54
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylidenebutanedioic acid;propane-1,2-diol?
The IUPAC name of 2-methylidenebutanedioic acid;propane-1,2-diol (CID 87830056) is 2-methylidenebutanedioic acid;propane-1,2-diol.
What is the SMILES notation for 2-methylidenebutanedioic acid;propane-1,2-diol?
The canonical SMILES for 2-methylidenebutanedioic acid;propane-1,2-diol is C=C(CC(=O)O)C(=O)O.CC(O)CO.
What is the InChIKey of 2-methylidenebutanedioic acid;propane-1,2-diol?
The InChIKey is NIIPIZQUTNTVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C3H8O2/c1-3(5(8)9)2-4(6)7;1-3(5)2-4/h1-2H2,(H,6,7)(H,8,9);3-5H,2H2,1H3.
What are the key properties of 2-methylidenebutanedioic acid;propane-1,2-diol?
2-methylidenebutanedioic acid;propane-1,2-diol has a molecular weight of 206.19 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;propane-1,2-diol is sourced from PubChem (CID 87830056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).