(Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C20H30O12 — CID 175160015

About (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

(Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175160015) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 175160015
• Molecular Formula: C20H30O12
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.17
• IUPAC Name: (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=CC(C)(O)CCC=C(C)C.O=C(O)/C=C\C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C10H18O.C6H8O7.C4H4O4/c1-5-10(4,11)8-6-7-9(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8/h5,7,11H,1,6,8H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8)/b;;2-1-
• InChIKey: DDRGUSSSHFBRHX-KSBRXOFISA-N
• XLogP: 1.13
• TPSA: 226.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175160015) is (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CC(C)(O)CCC=C(C)C.O=C(O)/C=C\C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is DDRGUSSSHFBRHX-KSBRXOFISA-N. The full InChI is InChI=1S/C10H18O.C6H8O7.C4H4O4/c1-5-10(4,11)8-6-7-9(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8/h5,7,11H,1,6,8H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8)/b;;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

(Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 462.45 g/mol, XLogP of 1.13, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175160015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).