methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate

C11H16O4 — CID 10846199

IUPACmethyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate
SMILESCCC(CC)C1OC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-7(5-2)10-8(11(13)15-10)6-9(12)14-3/h6-7,10H,4-5H2,1-3H3/b8-6-
InChIKeyQXDOTLRSSOEWBL-VURMDHGXSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds4

About methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate

methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate (PubChem CID 10846199) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate
PubChem CID10846199
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate
SMILESCCC(CC)C1OC(=O)/C1=C\C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-7(5-2)10-8(11(13)15-10)6-9(12)14-3/h6-7,10H,4-5H2,1-3H3/b8-6-
InChIKeyQXDOTLRSSOEWBL-VURMDHGXSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aristolactone
CID 13821316
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
(5S,S)-5-methyl-3-(3-methylpentyl)furan-2(5H)-one
CID 16090236
5-Methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 5259885
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
(4Z,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 101281337
(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
CID 163043046
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069
Ethyl 2-propyl-2,5-dihydrofuran-3-carboxylate
CID 44240895
1-(5-oxo-2H-furan-4-yl)butyl acetate
CID 13902462

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate (CID 10846199) is methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate is CCC(CC)C1OC(=O)/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate?
The InChIKey is QXDOTLRSSOEWBL-VURMDHGXSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7(5-2)10-8(11(13)15-10)6-9(12)14-3/h6-7,10H,4-5H2,1-3H3/b8-6-.
What are the key properties of methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate?
methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-oxo-4-pentan-3-yloxetan-3-ylidene)acetate is sourced from PubChem (CID 10846199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).