4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid

C16H28N2O4 — CID 22209881

IUPAC4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
SMILESCCCCCCCOC1C=C(C(=O)O)CC(N)C1NC(C)=O
InChIInChI=1S/C16H28N2O4/c1-3-4-5-6-7-8-22-14-10-12(16(20)21)9-13(17)15(14)18-11(2)19/h10,13-15H,3-9,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOBZAQDJURYQWDV-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.59
Rot. Bonds9

About 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid

4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid (PubChem CID 22209881) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
PubChem CID22209881
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
SMILESCCCCCCCOC1C=C(C(=O)O)CC(N)C1NC(C)=O
InChIInChI=1S/C16H28N2O4/c1-3-4-5-6-7-8-22-14-10-12(16(20)21)9-13(17)15(14)18-11(2)19/h10,13-15H,3-9,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOBZAQDJURYQWDV-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid
CID 15386725
(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
CID 5329312
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
methyl (3R,4R,5S)-5-amino-4-(3-oxopropylamino)-3-pentoxycyclohexene-1-carboxylate
CID 87619758
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
CID 506125
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
CID 15956754
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid?
The IUPAC name of 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid (CID 22209881) is 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid is CCCCCCCOC1C=C(C(=O)O)CC(N)C1NC(C)=O.
What is the InChIKey of 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid?
The InChIKey is OBZAQDJURYQWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-4-5-6-7-8-22-14-10-12(16(20)21)9-13(17)15(14)18-11(2)19/h10,13-15H,3-9,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid?
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 22209881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).