(E,11R)-11-hydroxy-4-oxododec-2-enoic acid

C12H20O4 — CID 10846956

IUPAC(E,11R)-11-hydroxy-4-oxododec-2-enoic acid
SMILESC[C@@H](O)CCCCCCC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-10,13H,2-7H2,1H3,(H,15,16)/b9-8+/t10-/m1/s1
InChIKeyNQQITYFRVVORHP-AAXQSMANSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds9

About (E,11R)-11-hydroxy-4-oxododec-2-enoic acid

(E,11R)-11-hydroxy-4-oxododec-2-enoic acid (PubChem CID 10846956) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E,11R)-11-hydroxy-4-oxododec-2-enoic acid.

Molecular Properties

Compound Name(E,11R)-11-hydroxy-4-oxododec-2-enoic acid
PubChem CID10846956
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E,11R)-11-hydroxy-4-oxododec-2-enoic acid
SMILESC[C@@H](O)CCCCCCC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-10,13H,2-7H2,1H3,(H,15,16)/b9-8+/t10-/m1/s1
InChIKeyNQQITYFRVVORHP-AAXQSMANSA-N
XLogP1.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E,11R)-11-hydroxy-4-oxododec-2-enoic acid?
The IUPAC name of (E,11R)-11-hydroxy-4-oxododec-2-enoic acid (CID 10846956) is (E,11R)-11-hydroxy-4-oxododec-2-enoic acid.
What is the SMILES notation for (E,11R)-11-hydroxy-4-oxododec-2-enoic acid?
The canonical SMILES for (E,11R)-11-hydroxy-4-oxododec-2-enoic acid is C[C@@H](O)CCCCCCC(=O)/C=C/C(=O)O.
What is the InChIKey of (E,11R)-11-hydroxy-4-oxododec-2-enoic acid?
The InChIKey is NQQITYFRVVORHP-AAXQSMANSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-10,13H,2-7H2,1H3,(H,15,16)/b9-8+/t10-/m1/s1.
What are the key properties of (E,11R)-11-hydroxy-4-oxododec-2-enoic acid?
(E,11R)-11-hydroxy-4-oxododec-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,11R)-11-hydroxy-4-oxododec-2-enoic acid is sourced from PubChem (CID 10846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).