(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine

C12H23NO4 — CID 162338900

IUPAC(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine
SMILESCCNC(C)(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H19N.C4H4O4/c1-5-8(4,6-2)9-7-3;5-3(6)1-2-4(7)8/h9H,5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMEFXSOGPINXQFU-BTJKTKAUSA-N
MW245.32 g/mol
LogP1.89
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine

(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine (PubChem CID 162338900) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine
PubChem CID162338900
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine
SMILESCCNC(C)(CC)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H19N.C4H4O4/c1-5-8(4,6-2)9-7-3;5-3(6)1-2-4(7)8/h9H,5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMEFXSOGPINXQFU-BTJKTKAUSA-N
XLogP1.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine (CID 162338900) is (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine is CCNC(C)(CC)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine?
The InChIKey is MEFXSOGPINXQFU-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H19N.C4H4O4/c1-5-8(4,6-2)9-7-3;5-3(6)1-2-4(7)8/h9H,5-7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine?
(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine has a molecular weight of 245.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine is sourced from PubChem (CID 162338900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).