(E)-2-ethylhex-2-enoic acid

C8H14O2 — CID 6435902

IUPAC(E)-2-ethylhex-2-enoic acid
SMILESCCC/C=C(\CC)C(=O)O
InChIInChI=1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
InChIKeyWOWYPHJOHOCYII-VOTSOKGWSA-N
MW142.20 g/mol
LogP2.21
Rot. Bonds4

About (E)-2-ethylhex-2-enoic acid

(E)-2-ethylhex-2-enoic acid (PubChem CID 6435902) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-2-ethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethylhex-2-enoic acid
PubChem CID6435902
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-2-ethylhex-2-enoic acid
SMILESCCC/C=C(\CC)C(=O)O
InChIInChI=1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+
InChIKeyWOWYPHJOHOCYII-VOTSOKGWSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.21
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)-2-ethylhex-2-enoic acid?
The IUPAC name of (E)-2-ethylhex-2-enoic acid (CID 6435902) is (E)-2-ethylhex-2-enoic acid.
What is the SMILES notation for (E)-2-ethylhex-2-enoic acid?
The canonical SMILES for (E)-2-ethylhex-2-enoic acid is CCC/C=C(\CC)C(=O)O.
What is the InChIKey of (E)-2-ethylhex-2-enoic acid?
The InChIKey is WOWYPHJOHOCYII-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+.
What are the key properties of (E)-2-ethylhex-2-enoic acid?
(E)-2-ethylhex-2-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhex-2-enoic acid is sourced from PubChem (CID 6435902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).