8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid

C12H20O5 — CID 11311109

IUPAC8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)C(CCCCC(C)O)C(=O)OC
InChIInChI=1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)
InChIKeyQSAIBULZNVPLAJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.36
Rot. Bonds8

About 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid

8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid (PubChem CID 11311109) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid.

Molecular Properties

Compound Name8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
PubChem CID11311109
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)C(CCCCC(C)O)C(=O)OC
InChIInChI=1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15)
InChIKeyQSAIBULZNVPLAJ-UHFFFAOYSA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexylitaconic Acid
CID 11447214
(2R,3S)-C75
CID 9881506
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
2-(6-Hydroxyhexyl)-3-methylidenebutanedioic acid
CID 23872059
tensyuic acid C
CID 17757653
Tensyuic acid A
CID 23651872
tensyuic acid B
CID 23651873
Tensyuic acid D
CID 23652017
Tensyuic acid E
CID 23652018
tensyuic acid F
CID 23652019
(4S,5S)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137635038

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The IUPAC name of 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid (CID 11311109) is 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid.
What is the SMILES notation for 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The canonical SMILES for 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid is C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC.
What is the InChIKey of 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The InChIKey is QSAIBULZNVPLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(13)6-4-5-7-10(12(16)17-3)9(2)11(14)15/h8,10,13H,2,4-7H2,1,3H3,(H,14,15).
What are the key properties of 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid is sourced from PubChem (CID 11311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).