2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C14H23NO4 — CID 90320042

IUPAC2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1CCCC(C(=O)O)=C1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-4-10(5-2)19-12-8-6-7-11(14(17)18)13(12)15-9(3)16/h10,12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDRYOZHOMYPLKMT-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.22
Rot. Bonds6

About 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid

2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 90320042) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID90320042
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1CCCC(C(=O)O)=C1NC(C)=O
InChIInChI=1S/C14H23NO4/c1-4-10(5-2)19-12-8-6-7-11(14(17)18)13(12)15-9(3)16/h10,12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDRYOZHOMYPLKMT-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 90320042) is 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)OC1CCCC(C(=O)O)=C1NC(C)=O.
What is the InChIKey of 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is DRYOZHOMYPLKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-10(5-2)19-12-8-6-7-11(14(17)18)13(12)15-9(3)16/h10,12H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 90320042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).