(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid

C14H25NO4 — CID 54876379

IUPAC(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCN(CCCO)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H25NO4/c1-2-3-4-5-6-10-15(11-7-12-16)13(17)8-9-14(18)19/h8-9,16H,2-7,10-12H2,1H3,(H,18,19)/b9-8+
InChIKeyMTRVAMBUCPZTAC-CMDGGOBGSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds11

About (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid

(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54876379) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid
PubChem CID54876379
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCN(CCCO)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H25NO4/c1-2-3-4-5-6-10-15(11-7-12-16)13(17)8-9-14(18)19/h8-9,16H,2-7,10-12H2,1H3,(H,18,19)/b9-8+
InChIKeyMTRVAMBUCPZTAC-CMDGGOBGSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid (CID 54876379) is (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid is CCCCCCCN(CCCO)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MTRVAMBUCPZTAC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H25NO4/c1-2-3-4-5-6-10-15(11-7-12-16)13(17)8-9-14(18)19/h8-9,16H,2-7,10-12H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[heptyl(3-hydroxypropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54876379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).