(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid

C12H20O4 — CID 71366804

IUPAC(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid
SMILESC=CC[C@H](C)C(=O)O[C@H](CCC)CC(=O)O
InChIInChI=1S/C12H20O4/c1-4-6-9(3)12(15)16-10(7-5-2)8-11(13)14/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyAUGVRYXZSJPJIJ-VHSXEESVSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds8

About (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid

(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid (PubChem CID 71366804) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid
PubChem CID71366804
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid
SMILESC=CC[C@H](C)C(=O)O[C@H](CCC)CC(=O)O
InChIInChI=1S/C12H20O4/c1-4-6-9(3)12(15)16-10(7-5-2)8-11(13)14/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyAUGVRYXZSJPJIJ-VHSXEESVSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid?
The IUPAC name of (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid (CID 71366804) is (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid.
What is the SMILES notation for (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid?
The canonical SMILES for (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid is C=CC[C@H](C)C(=O)O[C@H](CCC)CC(=O)O.
What is the InChIKey of (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid?
The InChIKey is AUGVRYXZSJPJIJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-9(3)12(15)16-10(7-5-2)8-11(13)14/h4,9-10H,1,5-8H2,2-3H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid?
(3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-methylpent-4-enoyl]oxyhexanoic acid is sourced from PubChem (CID 71366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).