(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid

C14H25NO2 — CID 104690520

IUPAC(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid
SMILESCC/C(=C/CN1CCCCCC1CC)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)9-11-15-10-7-5-6-8-13(15)4-2/h9,13H,3-8,10-11H2,1-2H3,(H,16,17)/b12-9-
InChIKeyBLYQUVJIGQGTIP-XFXZXTDPSA-N
MW239.36 g/mol
LogP3.06
Rot. Bonds5

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

(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid (PubChem CID 104690520) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid
PubChem CID104690520
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid
SMILESCC/C(=C/CN1CCCCCC1CC)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)9-11-15-10-7-5-6-8-13(15)4-2/h9,13H,3-8,10-11H2,1-2H3,(H,16,17)/b12-9-
InChIKeyBLYQUVJIGQGTIP-XFXZXTDPSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.06
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)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid (CID 104690520) is (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid is CC/C(=C/CN1CCCCCC1CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid?
The InChIKey is BLYQUVJIGQGTIP-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-12(14(16)17)9-11-15-10-7-5-6-8-13(15)4-2/h9,13H,3-8,10-11H2,1-2H3,(H,16,17)/b12-9-.
What are the key properties of (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(2-ethylazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 104690520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).