2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

C17H30N2O2 — CID 67062846

IUPAC2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C17H30N2O2/c1-5-7-8-14(6-2)13-21-16(20)17(19-4)11-9-15(18-3)10-12-17/h9-11,14,18-19H,5-8,12-13H2,1-4H3
InChIKeyWFNWCWCYYWCNPE-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.77
Rot. Bonds9

About 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 67062846) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID67062846
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C17H30N2O2/c1-5-7-8-14(6-2)13-21-16(20)17(19-4)11-9-15(18-3)10-12-17/h9-11,14,18-19H,5-8,12-13H2,1-4H3
InChIKeyWFNWCWCYYWCNPE-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid;butan-2-one
CID 162179453
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
2-ethylhexyl 5-methylhexanoate
CID 129117635
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
2-ethylhexyl 2-propylpyrrolidine-2-carboxylate
CID 106978103
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (CID 67062846) is 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is CCCCC(CC)COC(=O)C1(NC)C=CC(NC)=CC1.
What is the InChIKey of 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WFNWCWCYYWCNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-5-7-8-14(6-2)13-21-16(20)17(19-4)11-9-15(18-3)10-12-17/h9-11,14,18-19H,5-8,12-13H2,1-4H3.
What are the key properties of 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67062846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).