4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid

C12H18O4 — CID 90136761

IUPAC4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid
SMILESCC(=O)C1=CC[C@H](OCCCC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4,11H,2-3,5-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyALTFAPWQFUTULG-NSHDSACASA-N
MW226.27 g/mol
LogP1.94
Rot. Bonds6

About 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid

4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid (PubChem CID 90136761) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid
PubChem CID90136761
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid
SMILESCC(=O)C1=CC[C@H](OCCCC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4,11H,2-3,5-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyALTFAPWQFUTULG-NSHDSACASA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid?
The IUPAC name of 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid (CID 90136761) is 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid is CC(=O)C1=CC[C@H](OCCCC(=O)O)CC1.
What is the InChIKey of 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid?
The InChIKey is ALTFAPWQFUTULG-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4,11H,2-3,5-8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid?
4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-4-acetylcyclohex-3-en-1-yl]oxybutanoic acid is sourced from PubChem (CID 90136761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).