bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate

C9H12O6 — CID 178067121

IUPACbis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCO)C(=O)OCO
InChIInChI=1S/C9H12O6/c1-6(8(12)14-4-10)3-7(2)9(13)15-5-11/h3,10-11H,1,4-5H2,2H3/b7-3+
InChIKeyZAEWAQMHPKLFSF-XVNBXDOJSA-N
MW216.19 g/mol
LogP-0.53
Rot. Bonds5

About bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate

bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 178067121) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Namebis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID178067121
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namebis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCO)C(=O)OCO
InChIInChI=1S/C9H12O6/c1-6(8(12)14-4-10)3-7(2)9(13)15-5-11/h3,10-11H,1,4-5H2,2H3/b7-3+
InChIKeyZAEWAQMHPKLFSF-XVNBXDOJSA-N
XLogP-0.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
hydroxymethyl 4-amino-2-methylbut-2-enoate
CID 57272835
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 165175582
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate (CID 178067121) is bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OCO)C(=O)OCO.
What is the InChIKey of bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is ZAEWAQMHPKLFSF-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H12O6/c1-6(8(12)14-4-10)3-7(2)9(13)15-5-11/h3,10-11H,1,4-5H2,2H3/b7-3+.
What are the key properties of bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 216.19 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 178067121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).