ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid

C11H18O2 — CID 165405192

IUPACethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
SMILESC=C.C=C/C(=C\C)C(C)CC(=O)O
InChIInChI=1S/C9H14O2.C2H4/c1-4-8(5-2)7(3)6-9(10)11;1-2/h4-5,7H,1,6H2,2-3H3,(H,10,11);1-2H2/b8-5+;
InChIKeyGQOLRHIEWUKWNC-HAAWTFQLSA-N
MW182.26 g/mol
LogP3.03
Rot. Bonds4

About ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid

ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid (PubChem CID 165405192) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid.

Molecular Properties

Compound Nameethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
PubChem CID165405192
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
SMILESC=C.C=C/C(=C\C)C(C)CC(=O)O
InChIInChI=1S/C9H14O2.C2H4/c1-4-8(5-2)7(3)6-9(10)11;1-2/h4-5,7H,1,6H2,2-3H3,(H,10,11);1-2H2/b8-5+;
InChIKeyGQOLRHIEWUKWNC-HAAWTFQLSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
3-methylbutanoic acid;prop-2-enamide
CID 146306740
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
4-(2-hydroxy-3-oxopent-4-enoxy)-3-methyl-4-oxobutanoic acid;zinc
CID 174812080
(4E)-4-[(methylideneamino)methylidene]-3-(2-methylpropyl)hex-5-enoic acid
CID 165405457
3-methyl-4,5-dioxohexanoic acid
CID 141073391
3-methylbutanoic acid
CID 20849036
(4E)-3-tert-butyl-4-[(methylideneamino)methylidene]hex-5-enoic acid
CID 165404947
2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
CID 118196670
(3S)-3-methylhept-6-enoic acid
CID 11815469
2-hydroxyacetic acid;tris(prop-1-ene)
CID 159374774

Frequently Asked Questions

What is the IUPAC name of ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid?
The IUPAC name of ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid (CID 165405192) is ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid.
What is the SMILES notation for ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid?
The canonical SMILES for ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid is C=C.C=C/C(=C\C)C(C)CC(=O)O.
What is the InChIKey of ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid?
The InChIKey is GQOLRHIEWUKWNC-HAAWTFQLSA-N. The full InChI is InChI=1S/C9H14O2.C2H4/c1-4-8(5-2)7(3)6-9(10)11;1-2/h4-5,7H,1,6H2,2-3H3,(H,10,11);1-2H2/b8-5+;.
What are the key properties of ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid?
ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid has a molecular weight of 182.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid is sourced from PubChem (CID 165405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).