(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid

C13H23NO2 — CID 104690489

IUPAC(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid
SMILESCCC1CCCCCN1C/C=C(/C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12-7-5-4-6-9-14(12)10-8-11(2)13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16)/b11-8-
InChIKeyUIVCDAHWORRFDK-FLIBITNWSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds4

About (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid

(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid (PubChem CID 104690489) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid
PubChem CID104690489
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid
SMILESCCC1CCCCCN1C/C=C(/C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12-7-5-4-6-9-14(12)10-8-11(2)13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16)/b11-8-
InChIKeyUIVCDAHWORRFDK-FLIBITNWSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
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 (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid (CID 104690489) is (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid is CCC1CCCCCN1C/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is UIVCDAHWORRFDK-FLIBITNWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-12-7-5-4-6-9-14(12)10-8-11(2)13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16)/b11-8-.
What are the key properties of (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid?
(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 104690489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).