3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate

C11H14O4 — CID 90974332

IUPAC3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(=C)C(=O)OCCC=O
InChIInChI=1S/C11H14O4/c1-8(2)10(13)7-9(3)11(14)15-6-4-5-12/h5H,1,3-4,6-7H2,2H3
InChIKeySMIJVHAUGDDLBW-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.21
Rot. Bonds7

About 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate

3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate (PubChem CID 90974332) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate.

Molecular Properties

Compound Name3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate
PubChem CID90974332
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(=C)C(=O)OCCC=O
InChIInChI=1S/C11H14O4/c1-8(2)10(13)7-9(3)11(14)15-6-4-5-12/h5H,1,3-4,6-7H2,2H3
InChIKeySMIJVHAUGDDLBW-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
3-sulfonylpropyl 2-methylprop-2-enoate
CID 18466429
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
10-methyl-9-oxoundec-10-enal
CID 173103991

Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate?
The IUPAC name of 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate (CID 90974332) is 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate.
What is the SMILES notation for 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate?
The canonical SMILES for 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate is C=C(C)C(=O)CC(=C)C(=O)OCCC=O.
What is the InChIKey of 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate?
The InChIKey is SMIJVHAUGDDLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-8(2)10(13)7-9(3)11(14)15-6-4-5-12/h5H,1,3-4,6-7H2,2H3.
What are the key properties of 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate?
3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate is sourced from PubChem (CID 90974332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).