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

C16H27NO4 — CID 59076477

IUPAC2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(=O)O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO4/c1-5-13(6-2)21-14-8-10(3)7-12(9-15(19)20)16(14)17-11(4)18/h8,12-14,16H,5-7,9H2,1-4H3,(H,17,18)(H,19,20)/t12-,14-,16-/m1/s1
InChIKeyPUEMGXZAFZNYTP-XNRPHZJLSA-N
MW297.39 g/mol
LogP2.51
Rot. Bonds7

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

2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid (PubChem CID 59076477) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
PubChem CID59076477
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(=O)O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO4/c1-5-13(6-2)21-14-8-10(3)7-12(9-15(19)20)16(14)17-11(4)18/h8,12-14,16H,5-7,9H2,1-4H3,(H,17,18)(H,19,20)/t12-,14-,16-/m1/s1
InChIKeyPUEMGXZAFZNYTP-XNRPHZJLSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.51
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-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid (CID 59076477) is 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid is CCC(CC)O[C@@H]1C=C(C)C[C@H](CC(=O)O)[C@H]1NC(C)=O.
What is the InChIKey of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid?
The InChIKey is PUEMGXZAFZNYTP-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-13(6-2)21-14-8-10(3)7-12(9-15(19)20)16(14)17-11(4)18/h8,12-14,16H,5-7,9H2,1-4H3,(H,17,18)(H,19,20)/t12-,14-,16-/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid?
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid has a molecular weight of 297.39 g/mol, XLogP of 2.51, 7 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-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 59076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).