(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid

C14H24O2 — CID 140579937

IUPAC(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid
SMILESCCC1CCCCCCC1/C=C(\C)C(=O)O
InChIInChI=1S/C14H24O2/c1-3-12-8-6-4-5-7-9-13(12)10-11(2)14(15)16/h10,12-13H,3-9H2,1-2H3,(H,15,16)/b11-10+
InChIKeyURBLUVQKOCFKPO-ZHACJKMWSA-N
MW224.34 g/mol
LogP4.01
Rot. Bonds3

About (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid

(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid (PubChem CID 140579937) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid
PubChem CID140579937
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid
SMILESCCC1CCCCCCC1/C=C(\C)C(=O)O
InChIInChI=1S/C14H24O2/c1-3-12-8-6-4-5-7-9-13(12)10-11(2)14(15)16/h10,12-13H,3-9H2,1-2H3,(H,15,16)/b11-10+
InChIKeyURBLUVQKOCFKPO-ZHACJKMWSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid (CID 140579937) is (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid is CCC1CCCCCCC1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid?
The InChIKey is URBLUVQKOCFKPO-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-12-8-6-4-5-7-9-13(12)10-11(2)14(15)16/h10,12-13H,3-9H2,1-2H3,(H,15,16)/b11-10+.
What are the key properties of (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid?
(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid has a molecular weight of 224.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 140579937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).