(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

Name: (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₃NO₃ — CID 106331153

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

SMILESCCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1

InChIInChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+

InChIKeyCENFMAATRSATCF-BQYQJAHWSA-N

MW289.38 g/mol

LogP3.40

Rot. Bonds6

About (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 106331153) has the molecular formula C₁₇H₂₃NO₃ and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID	106331153
Molecular Formula	C₁₇H₂₃NO₃
Molecular Weight	289.38 g/mol
Exact Mass	289.17
IUPAC Name	(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILES	CCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1
InChI	InChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+
InChIKey	CENFMAATRSATCF-BQYQJAHWSA-N
XLogP	3.40
TPSA	66.40 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.38
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 106331153) is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is CCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?

The InChIKey is CENFMAATRSATCF-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+.

What are the key properties of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?

(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106331153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 106331153 — identifiers, structure, computed properties (public domain)

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