(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid

C11H18O4 — CID 103974452

IUPAC(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
SMILESC/C=C/CC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-11(5-2,9(12)13)10(14)15-6-3/h4,7H,5-6,8H2,1-3H3,(H,12,13)/b7-4+
InChIKeyCEBXCBGASOSNHU-QPJJXVBHSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds6

About (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid

(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid (PubChem CID 103974452) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
PubChem CID103974452
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
SMILESC/C=C/CC(CC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-11(5-2,9(12)13)10(14)15-6-3/h4,7H,5-6,8H2,1-3H3,(H,12,13)/b7-4+
InChIKeyCEBXCBGASOSNHU-QPJJXVBHSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
2-ethoxycarbonyl-2-ethyl-8-hydroxyoctanoic acid
CID 107708130
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethyl-2-methylhex-4-enoic acid
CID 123449987
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 103974538
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid?
The IUPAC name of (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid (CID 103974452) is (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid.
What is the SMILES notation for (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid?
The canonical SMILES for (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid is C/C=C/CC(CC)(C(=O)O)C(=O)OCC.
What is the InChIKey of (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid?
The InChIKey is CEBXCBGASOSNHU-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8-11(5-2,9(12)13)10(14)15-6-3/h4,7H,5-6,8H2,1-3H3,(H,12,13)/b7-4+.
What are the key properties of (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid?
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid is sourced from PubChem (CID 103974452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).