(E)-4,4-diethyl-2-methylhex-2-enoate

C11H19O2- — CID 22352836

IUPAC(E)-4,4-diethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)[O-])(CC)CC
InChIInChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h8H,5-7H2,1-4H3,(H,12,13)/p-1/b9-8+
InChIKeyATWSMHXVIFCZLW-CMDGGOBGSA-M
MW183.27 g/mol
LogP1.90
Rot. Bonds5

About (E)-4,4-diethyl-2-methylhex-2-enoate

(E)-4,4-diethyl-2-methylhex-2-enoate (PubChem CID 22352836) has the molecular formula C11H19O2- and a molecular weight of 183.27 g/mol. Its IUPAC name is (E)-4,4-diethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Name(E)-4,4-diethyl-2-methylhex-2-enoate
PubChem CID22352836
Molecular FormulaC11H19O2-
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name(E)-4,4-diethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)[O-])(CC)CC
InChIInChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h8H,5-7H2,1-4H3,(H,12,13)/p-1/b9-8+
InChIKeyATWSMHXVIFCZLW-CMDGGOBGSA-M
XLogP1.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methylpent-2-enoate
CID 7006461
2-methylbut-2-enoate
CID 20982153
gallium tris((Z)-2-methylbut-2-enoate)
CID 175178881
(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate
CID 22364042
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium
CID 172701295
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271
(E)-2-methyl-3-tributylsilylprop-2-enoate
CID 57434327
bis(cobalt(2+));propanoate;diacetate
CID 173406713

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-diethyl-2-methylhex-2-enoate?
The IUPAC name of (E)-4,4-diethyl-2-methylhex-2-enoate (CID 22352836) is (E)-4,4-diethyl-2-methylhex-2-enoate.
What is the SMILES notation for (E)-4,4-diethyl-2-methylhex-2-enoate?
The canonical SMILES for (E)-4,4-diethyl-2-methylhex-2-enoate is CCC(/C=C(\C)C(=O)[O-])(CC)CC.
What is the InChIKey of (E)-4,4-diethyl-2-methylhex-2-enoate?
The InChIKey is ATWSMHXVIFCZLW-CMDGGOBGSA-M. The full InChI is InChI=1S/C11H20O2/c1-5-11(6-2,7-3)8-9(4)10(12)13/h8H,5-7H2,1-4H3,(H,12,13)/p-1/b9-8+.
What are the key properties of (E)-4,4-diethyl-2-methylhex-2-enoate?
(E)-4,4-diethyl-2-methylhex-2-enoate has a molecular weight of 183.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-diethyl-2-methylhex-2-enoate is sourced from PubChem (CID 22352836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).