methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate

C10H16O3 — CID 90225162

IUPACmethyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
SMILESC/C=C(\C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-6-7(9(12)13-5)8(11)10(2,3)4/h6H,1-5H3/b7-6-
InChIKeyIYJAQBFBTCPCDP-SREVYHEPSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds2

About methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate

methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate (PubChem CID 90225162) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
PubChem CID90225162
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
SMILESC/C=C(\C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C10H16O3/c1-6-7(9(12)13-5)8(11)10(2,3)4/h6H,1-5H3/b7-6-
InChIKeyIYJAQBFBTCPCDP-SREVYHEPSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate (CID 90225162) is methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate is C/C=C(\C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate?
The InChIKey is IYJAQBFBTCPCDP-SREVYHEPSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(9(12)13-5)8(11)10(2,3)4/h6H,1-5H3/b7-6-.
What are the key properties of methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate?
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 90225162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).