(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid

C15H24O6 — CID 165368365

IUPAC(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid
SMILESC=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(=O)O
InChIInChI=1S/C15H24O6/c1-4-11(3)13(18)15(21,14(19)20)9-5-6-10(2)7-8-12(16)17/h5,9,11,13,18,21H,2,4,6-8H2,1,3H3,(H,16,17)(H,19,20)/b9-5+/t11-,13+,15-/m0/s1
InChIKeyOBCIHPVVPDBKFX-DPDNMTKFSA-N
MW300.35 g/mol
LogP1.58
Rot. Bonds10

About (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid

(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid (PubChem CID 165368365) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid.

Molecular Properties

Compound Name(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid
PubChem CID165368365
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid
SMILESC=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(=O)O
InChIInChI=1S/C15H24O6/c1-4-11(3)13(18)15(21,14(19)20)9-5-6-10(2)7-8-12(16)17/h5,9,11,13,18,21H,2,4,6-8H2,1,3H3,(H,16,17)(H,19,20)/b9-5+/t11-,13+,15-/m0/s1
InChIKeyOBCIHPVVPDBKFX-DPDNMTKFSA-N
XLogP1.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid?
The IUPAC name of (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid (CID 165368365) is (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid.
What is the SMILES notation for (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid?
The canonical SMILES for (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid is C=C(C/C=C/[C@@](O)(C(=O)O)[C@H](O)[C@@H](C)CC)CCC(=O)O.
What is the InChIKey of (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid?
The InChIKey is OBCIHPVVPDBKFX-DPDNMTKFSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-11(3)13(18)15(21,14(19)20)9-5-6-10(2)7-8-12(16)17/h5,9,11,13,18,21H,2,4,6-8H2,1,3H3,(H,16,17)(H,19,20)/b9-5+/t11-,13+,15-/m0/s1.
What are the key properties of (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid?
(E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid has a molecular weight of 300.35 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioic acid is sourced from PubChem (CID 165368365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).