4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid

C21H36O7 — CID 88689210

IUPAC4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid
SMILESC=C(C)C(=O)OC.C=C(CCO)C(=O)O.CCC=C(CCCCCC)C(=O)O
InChIInChI=1S/C11H20O2.C5H8O3.C5H8O2/c1-3-5-6-7-9-10(8-4-2)11(12)13;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h8H,3-7,9H2,1-2H3,(H,12,13);6H,1-3H2,(H,7,8);1H2,2-3H3
InChIKeyJFXVONYWTZHPCB-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.12
Rot. Bonds11

About 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid

4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid (PubChem CID 88689210) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid
PubChem CID88689210
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid
SMILESC=C(C)C(=O)OC.C=C(CCO)C(=O)O.CCC=C(CCCCCC)C(=O)O
InChIInChI=1S/C11H20O2.C5H8O3.C5H8O2/c1-3-5-6-7-9-10(8-4-2)11(12)13;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h8H,3-7,9H2,1-2H3,(H,12,13);6H,1-3H2,(H,7,8);1H2,2-3H3
InChIKeyJFXVONYWTZHPCB-UHFFFAOYSA-N
XLogP4.12
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid?
The IUPAC name of 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid (CID 88689210) is 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid.
What is the SMILES notation for 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid?
The canonical SMILES for 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid is C=C(C)C(=O)OC.C=C(CCO)C(=O)O.CCC=C(CCCCCC)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid?
The InChIKey is JFXVONYWTZHPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C5H8O3.C5H8O2/c1-3-5-6-7-9-10(8-4-2)11(12)13;1-4(2-3-6)5(7)8;1-4(2)5(6)7-3/h8H,3-7,9H2,1-2H3,(H,12,13);6H,1-3H2,(H,7,8);1H2,2-3H3.
What are the key properties of 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid?
4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid has a molecular weight of 400.51 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;2-propylideneoctanoic acid is sourced from PubChem (CID 88689210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).