6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C17H29NO2 — CID 66602510

IUPAC6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC(CC)CC1=C(C)C=CC(C)(C(=O)O)C1N
InChIInChI=1S/C17H29NO2/c1-5-7-8-13(6-2)11-14-12(3)9-10-17(4,15(14)18)16(19)20/h9-10,13,15H,5-8,11,18H2,1-4H3,(H,19,20)
InChIKeyCNSPLZATTLVOGD-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.90
Rot. Bonds7

About 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid

6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66602510) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66602510
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC(CC)CC1=C(C)C=CC(C)(C(=O)O)C1N
InChIInChI=1S/C17H29NO2/c1-5-7-8-13(6-2)11-14-12(3)9-10-17(4,15(14)18)16(19)20/h9-10,13,15H,5-8,11,18H2,1-4H3,(H,19,20)
InChIKeyCNSPLZATTLVOGD-UHFFFAOYSA-N
XLogP3.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

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1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
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1-(2-ethylhexylcarbamoyl)cyclopropane-1-carboxylic acid
CID 103941259
2-(2-ethylhexyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
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CID 176656697

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 66602510) is 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CCCCC(CC)CC1=C(C)C=CC(C)(C(=O)O)C1N.
What is the InChIKey of 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CNSPLZATTLVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-7-8-13(6-2)11-14-12(3)9-10-17(4,15(14)18)16(19)20/h9-10,13,15H,5-8,11,18H2,1-4H3,(H,19,20).
What are the key properties of 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 279.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-ethylhexyl)-1,4-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66602510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).