2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid

C14H23NO4 — CID 59076507

IUPAC2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](CC(=O)O)CC(C)=C[C@H]1OC(C)C
InChIInChI=1S/C14H23NO4/c1-8(2)19-12-6-9(3)5-11(7-13(17)18)14(12)15-10(4)16/h6,8,11-12,14H,5,7H2,1-4H3,(H,15,16)(H,17,18)/t11-,12-,14-/m1/s1
InChIKeyCJQNGJGOLXWMIC-YRGRVCCFSA-N
MW269.34 g/mol
LogP1.73
Rot. Bonds5

About 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid

2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid (PubChem CID 59076507) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid
PubChem CID59076507
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid
SMILESCC(=O)N[C@@H]1[C@@H](CC(=O)O)CC(C)=C[C@H]1OC(C)C
InChIInChI=1S/C14H23NO4/c1-8(2)19-12-6-9(3)5-11(7-13(17)18)14(12)15-10(4)16/h6,8,11-12,14H,5,7H2,1-4H3,(H,15,16)(H,17,18)/t11-,12-,14-/m1/s1
InChIKeyCJQNGJGOLXWMIC-YRGRVCCFSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid (CID 59076507) is 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid is CC(=O)N[C@@H]1[C@@H](CC(=O)O)CC(C)=C[C@H]1OC(C)C.
What is the InChIKey of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid?
The InChIKey is CJQNGJGOLXWMIC-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H23NO4/c1-8(2)19-12-6-9(3)5-11(7-13(17)18)14(12)15-10(4)16/h6,8,11-12,14H,5,7H2,1-4H3,(H,15,16)(H,17,18)/t11-,12-,14-/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid?
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-propan-2-yloxycyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 59076507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).