(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine

C13H23NO4 — CID 71749572

IUPAC(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine
SMILESCNC(C)CCC=C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H19N.C4H4O4/c1-8(2)6-5-7-9(3)10-4;5-3(6)1-2-4(7)8/h6,9-10H,5,7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRNTSDCLIDWKCPL-BTJKTKAUSA-N
MW257.33 g/mol
LogP2.05
Rot. Bonds6

About (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine

(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine (PubChem CID 71749572) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine
PubChem CID71749572
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine
SMILESCNC(C)CCC=C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H19N.C4H4O4/c1-8(2)6-5-7-9(3)10-4;5-3(6)1-2-4(7)8/h6,9-10H,5,7H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRNTSDCLIDWKCPL-BTJKTKAUSA-N
XLogP2.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,6-dimethylhept-5-en-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine (CID 71749572) is (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine is CNC(C)CCC=C(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine?
The InChIKey is RNTSDCLIDWKCPL-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H19N.C4H4O4/c1-8(2)6-5-7-9(3)10-4;5-3(6)1-2-4(7)8/h6,9-10H,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,6-dimethylhept-5-en-2-amine?
(Z)-but-2-enedioic acid;N,6-dimethylhept-5-en-2-amine has a molecular weight of 257.33 g/mol, XLogP of 2.05, 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,6-dimethylhept-5-en-2-amine is sourced from PubChem (CID 71749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).