(E)-but-2-enoic acid;N-ethylcyclohexanamine

C12H23NO2 — CID 70244613

IUPAC(E)-but-2-enoic acid;N-ethylcyclohexanamine
SMILESC/C=C/C(=O)O.CCNC1CCCCC1
InChIInChI=1S/C8H17N.C4H6O2/c1-2-9-8-6-4-3-5-7-8;1-2-3-4(5)6/h8-9H,2-7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyFYLKSWYMVKEKNY-ZPYUXNTASA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds3

About (E)-but-2-enoic acid;N-ethylcyclohexanamine

(E)-but-2-enoic acid;N-ethylcyclohexanamine (PubChem CID 70244613) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (E)-but-2-enoic acid;N-ethylcyclohexanamine.

Molecular Properties

Compound Name(E)-but-2-enoic acid;N-ethylcyclohexanamine
PubChem CID70244613
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(E)-but-2-enoic acid;N-ethylcyclohexanamine
SMILESC/C=C/C(=O)O.CCNC1CCCCC1
InChIInChI=1S/C8H17N.C4H6O2/c1-2-9-8-6-4-3-5-7-8;1-2-3-4(5)6/h8-9H,2-7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyFYLKSWYMVKEKNY-ZPYUXNTASA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.58
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;N-ethylcyclohexanamine
CID 66685670
N-ethylcyclodecanamine
CID 148546213
N-ethylcyclooctanamine
CID 13112621
N-ethylcyclohexanamine;hydroxylamine
CID 142330095
ethane;N-ethylcyclohexanamine
CID 144865505
N-ethylcyclopentanamine;methanol
CID 161343027
(E)-4-(cycloheptylamino)but-2-enoic acid
CID 103237236
cyclohexanamine;N-ethylcyclohexanamine
CID 22649726
2-(cyclododecylamino)-N-ethylacetamide
CID 43399943
2-(cyclooctylamino)-N-ethylacetamide
CID 28575760
2-(cyclohexylamino)acetamide
CID 13444045
2-(cyclooctylamino)-N-ethyl-N-methylacetamide
CID 43309596

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;N-ethylcyclohexanamine?
The IUPAC name of (E)-but-2-enoic acid;N-ethylcyclohexanamine (CID 70244613) is (E)-but-2-enoic acid;N-ethylcyclohexanamine.
What is the SMILES notation for (E)-but-2-enoic acid;N-ethylcyclohexanamine?
The canonical SMILES for (E)-but-2-enoic acid;N-ethylcyclohexanamine is C/C=C/C(=O)O.CCNC1CCCCC1.
What is the InChIKey of (E)-but-2-enoic acid;N-ethylcyclohexanamine?
The InChIKey is FYLKSWYMVKEKNY-ZPYUXNTASA-N. The full InChI is InChI=1S/C8H17N.C4H6O2/c1-2-9-8-6-4-3-5-7-8;1-2-3-4(5)6/h8-9H,2-7H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;N-ethylcyclohexanamine?
(E)-but-2-enoic acid;N-ethylcyclohexanamine has a molecular weight of 213.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;N-ethylcyclohexanamine is sourced from PubChem (CID 70244613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).