5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid

C14H23NO3 — CID 175262441

IUPAC5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCC1C(O)=C(C(=O)O)C(C)=C(N)C1(C)CC
InChIInChI=1S/C14H23NO3/c1-5-7-9-11(16)10(13(17)18)8(3)12(15)14(9,4)6-2/h9,16H,5-7,15H2,1-4H3,(H,17,18)
InChIKeyXWJZQFDLXOHREC-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.96
Rot. Bonds4

About 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid

5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 175262441) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID175262441
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCC1C(O)=C(C(=O)O)C(C)=C(N)C1(C)CC
InChIInChI=1S/C14H23NO3/c1-5-7-9-11(16)10(13(17)18)8(3)12(15)14(9,4)6-2/h9,16H,5-7,15H2,1-4H3,(H,17,18)
InChIKeyXWJZQFDLXOHREC-UHFFFAOYSA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium
CID 59898312
5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
CID 23220426
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
CID 175300526
5-amino-1,1-diethyl-3-methylthiophene-2,4-dicarboxylic acid
CID 122574801
trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
CID 69341163
(5R,6R)-5-amino-3,3-dimethyl-2-methylidene-6-propyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70255286
1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid
CID 14381305
(1-aminocyclopropyl)-(4-propylpiperidin-1-yl)methanone
CID 65466440
ethyl 3-oxo-4-propylazepane-1-carboxylate
CID 59197988
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride
CID 142651659

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid (CID 175262441) is 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid is CCCC1C(O)=C(C(=O)O)C(C)=C(N)C1(C)CC.
What is the InChIKey of 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is XWJZQFDLXOHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-7-9-11(16)10(13(17)18)8(3)12(15)14(9,4)6-2/h9,16H,5-7,15H2,1-4H3,(H,17,18).
What are the key properties of 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid?
5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-ethyl-2-hydroxy-4,6-dimethyl-3-propylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 175262441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).