butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate

C11H16O4 — CID 10488723

IUPACbutyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\C(=O)OC1(C)C
InChIInChI=1S/C11H16O4/c1-4-5-6-14-9(12)7-8-10(13)15-11(8,2)3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyPSJMTHIGGJJVLL-BQYQJAHWSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds4

About butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate

butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate (PubChem CID 10488723) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate.

Molecular Properties

Compound Namebutyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate
PubChem CID10488723
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namebutyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\C(=O)OC1(C)C
InChIInChI=1S/C11H16O4/c1-4-5-6-14-9(12)7-8-10(13)15-11(8,2)3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyPSJMTHIGGJJVLL-BQYQJAHWSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088
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butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
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butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
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1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
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dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
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butyl (2Z,4E)-hexa-2,4-dienoate
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CID 101395815

Frequently Asked Questions

What is the IUPAC name of butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate?
The IUPAC name of butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate (CID 10488723) is butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate.
What is the SMILES notation for butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate?
The canonical SMILES for butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate is CCCCOC(=O)/C=C1\C(=O)OC1(C)C.
What is the InChIKey of butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate?
The InChIKey is PSJMTHIGGJJVLL-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-14-9(12)7-8-10(13)15-11(8,2)3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate?
butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate is sourced from PubChem (CID 10488723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).