(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid

C17H23NO2 — CID 104690853

IUPAC(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+
InChIKeyIWSPQBDIKMDOHT-FMIVXFBMSA-N
MW273.38 g/mol
LogP3.94
Rot. Bonds4

About (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 104690853) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
PubChem CID104690853
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+
InChIKeyIWSPQBDIKMDOHT-FMIVXFBMSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid (CID 104690853) is (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid is CCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is IWSPQBDIKMDOHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+.
What are the key properties of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104690853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).