(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid

C11H18O4 — CID 19790034

IUPAC(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
SMILESC=CC(OOC(C)(C)C)/C(=C\C)C(=O)O
InChIInChI=1S/C11H18O4/c1-6-8(10(12)13)9(7-2)14-15-11(3,4)5/h6-7,9H,2H2,1,3-5H3,(H,12,13)/b8-6+
InChIKeyNNIDRGSKHRLHHT-SOFGYWHQSA-N
MW214.26 g/mol
LogP2.32
Rot. Bonds5

About (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid

(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid (PubChem CID 19790034) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid.

Molecular Properties

Compound Name(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
PubChem CID19790034
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
SMILESC=CC(OOC(C)(C)C)/C(=C\C)C(=O)O
InChIInChI=1S/C11H18O4/c1-6-8(10(12)13)9(7-2)14-15-11(3,4)5/h6-7,9H,2H2,1,3-5H3,(H,12,13)/b8-6+
InChIKeyNNIDRGSKHRLHHT-SOFGYWHQSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yloxybut-3-enoic acid
CID 14067221
tert-butylperoxy hydrogen carbonate;prop-1-ene
CID 175150444
(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
CID 54222971
(2E)-4-tert-butylperoxy-2-ethylidene-4-methylpentanoic acid
CID 23176863
2-tert-butylperoxy-3-hydroxypropanoic acid
CID 88805626
(E)-2-(1-hydroxyethyl)but-2-enoic acid
CID 14739280
tert-butyl hydrogen carbonate;2-propan-2-ylperoxypropane
CID 90170180
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064
bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate
CID 88640311
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056

Frequently Asked Questions

What is the IUPAC name of (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid?
The IUPAC name of (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid (CID 19790034) is (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid.
What is the SMILES notation for (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid?
The canonical SMILES for (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid is C=CC(OOC(C)(C)C)/C(=C\C)C(=O)O.
What is the InChIKey of (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid?
The InChIKey is NNIDRGSKHRLHHT-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-8(10(12)13)9(7-2)14-15-11(3,4)5/h6-7,9H,2H2,1,3-5H3,(H,12,13)/b8-6+.
What are the key properties of (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid?
(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid is sourced from PubChem (CID 19790034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).