(E)-3-(dipropylamino)-2-methylpent-2-enoic acid

C12H23NO2 — CID 22378354

IUPAC(E)-3-(dipropylamino)-2-methylpent-2-enoic acid
SMILESCCCN(CCC)/C(CC)=C(\C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-8-13(9-6-2)11(7-3)10(4)12(14)15/h5-9H2,1-4H3,(H,14,15)/b11-10+
InChIKeyZJZFOUSHIDWBHV-ZHACJKMWSA-N
MW213.32 g/mol
LogP2.88
Rot. Bonds7

About (E)-3-(dipropylamino)-2-methylpent-2-enoic acid

(E)-3-(dipropylamino)-2-methylpent-2-enoic acid (PubChem CID 22378354) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (E)-3-(dipropylamino)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dipropylamino)-2-methylpent-2-enoic acid
PubChem CID22378354
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(E)-3-(dipropylamino)-2-methylpent-2-enoic acid
SMILESCCCN(CCC)/C(CC)=C(\C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-8-13(9-6-2)11(7-3)10(4)12(14)15/h5-9H2,1-4H3,(H,14,15)/b11-10+
InChIKeyZJZFOUSHIDWBHV-ZHACJKMWSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-(dipropylamino)-2-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(dipropylamino)-2-methylpent-2-enoic acid (CID 22378354) is (E)-3-(dipropylamino)-2-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(dipropylamino)-2-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(dipropylamino)-2-methylpent-2-enoic acid is CCCN(CCC)/C(CC)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(dipropylamino)-2-methylpent-2-enoic acid?
The InChIKey is ZJZFOUSHIDWBHV-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-8-13(9-6-2)11(7-3)10(4)12(14)15/h5-9H2,1-4H3,(H,14,15)/b11-10+.
What are the key properties of (E)-3-(dipropylamino)-2-methylpent-2-enoic acid?
(E)-3-(dipropylamino)-2-methylpent-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dipropylamino)-2-methylpent-2-enoic acid is sourced from PubChem (CID 22378354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).