(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid

C12H20O5 — CID 38357880

IUPAC(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)[C@H](CCCCCCO)C(=O)OC
InChIInChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1
InChIKeyCPKOINXTFBNYMW-JTQLQIEISA-N
MW244.29 g/mol
LogP1.36
Rot. Bonds9

About (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid

(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid (PubChem CID 38357880) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid.

Molecular Properties

Compound Name(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
PubChem CID38357880
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)[C@H](CCCCCCO)C(=O)OC
InChIInChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1
InChIKeyCPKOINXTFBNYMW-JTQLQIEISA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The IUPAC name of (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid (CID 38357880) is (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid.
What is the SMILES notation for (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The canonical SMILES for (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid is C=C(C(=O)O)[C@H](CCCCCCO)C(=O)OC.
What is the InChIKey of (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
The InChIKey is CPKOINXTFBNYMW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid?
(3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid is sourced from PubChem (CID 38357880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).