3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid

C15H26O5 — CID 88709880

IUPAC3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
SMILESC=C(C(=O)O)C(C)O.CCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C10H18O2.C5H8O3/c1-3-4-5-6-7-8-9(2)10(11)12;1-3(4(2)6)5(7)8/h8H,3-7H2,1-2H3,(H,11,12);4,6H,1H2,2H3,(H,7,8)/b9-8+;
InChIKeyLGWWEHOGXYNEPG-HRNDJLQDSA-N
MW286.37 g/mol
LogP3.00
Rot. Bonds8

About 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid

3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid (PubChem CID 88709880) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
PubChem CID88709880
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
SMILESC=C(C(=O)O)C(C)O.CCCCCC/C=C(\C)C(=O)O
InChIInChI=1S/C10H18O2.C5H8O3/c1-3-4-5-6-7-8-9(2)10(11)12;1-3(4(2)6)5(7)8/h8H,3-7H2,1-2H3,(H,11,12);4,6H,1H2,2H3,(H,7,8)/b9-8+;
InChIKeyLGWWEHOGXYNEPG-HRNDJLQDSA-N
XLogP3.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid?
The IUPAC name of 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid (CID 88709880) is 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid.
What is the SMILES notation for 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid?
The canonical SMILES for 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid is C=C(C(=O)O)C(C)O.CCCCCC/C=C(\C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid?
The InChIKey is LGWWEHOGXYNEPG-HRNDJLQDSA-N. The full InChI is InChI=1S/C10H18O2.C5H8O3/c1-3-4-5-6-7-8-9(2)10(11)12;1-3(4(2)6)5(7)8/h8H,3-7H2,1-2H3,(H,11,12);4,6H,1H2,2H3,(H,7,8)/b9-8+;.
What are the key properties of 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid?
3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid is sourced from PubChem (CID 88709880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).