(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid

C12H21NO2 — CID 103240771

IUPAC(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid
SMILESCCC1CCC(CN/C=C/C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-2-10-3-5-11(6-4-10)9-13-8-7-12(14)15/h7-8,10-11,13H,2-6,9H2,1H3,(H,14,15)/b8-7+
InChIKeyFQBDUDOGKWMHHN-BQYQJAHWSA-N
MW211.30 g/mol
LogP2.39
Rot. Bonds5

About (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid

(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid (PubChem CID 103240771) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid
PubChem CID103240771
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid
SMILESCCC1CCC(CN/C=C/C(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-2-10-3-5-11(6-4-10)9-13-8-7-12(14)15/h7-8,10-11,13H,2-6,9H2,1H3,(H,14,15)/b8-7+
InChIKeyFQBDUDOGKWMHHN-BQYQJAHWSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethylcyclopropane
CID 175213909
N-[(4-ethylcyclohexyl)methyl]formamide
CID 64992922
(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 82239004
3-(ethylamino)prop-2-enoic acid
CID 87091440
1-(cyclopropylmethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61001600
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
2-[(4-ethylcyclohexyl)methylamino]-3-methoxypropanoic acid
CID 103240705
3-[(4-ethylcyclohexyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623531
2-aminoacetic acid;ethylcyclopropane
CID 144543522
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
N-[(4-ethylcyclohexyl)methyl]pyrrolidine-1-carboxamide
CID 115590481
methyl (E)-3-[(3-hydroxycyclobutyl)methylamino]prop-2-enoate
CID 103255716

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid (CID 103240771) is (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid is CCC1CCC(CN/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid?
The InChIKey is FQBDUDOGKWMHHN-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-10-3-5-11(6-4-10)9-13-8-7-12(14)15/h7-8,10-11,13H,2-6,9H2,1H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid?
(E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-ethylcyclohexyl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103240771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).