ethyl 3-methyl-2-methylidenepentanoate

C9H16O2 — CID 122603319

IUPACethyl 3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OCC)C(C)CC
InChIInChI=1S/C9H16O2/c1-5-7(3)8(4)9(10)11-6-2/h7H,4-6H2,1-3H3
InChIKeyQGAJWFKMFJHXSA-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About ethyl 3-methyl-2-methylidenepentanoate

ethyl 3-methyl-2-methylidenepentanoate (PubChem CID 122603319) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 3-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-methylidenepentanoate
PubChem CID122603319
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OCC)C(C)CC
InChIInChI=1S/C9H16O2/c1-5-7(3)8(4)9(10)11-6-2/h7H,4-6H2,1-3H3
InChIKeyQGAJWFKMFJHXSA-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-methyl-2-methylidenepentanoate
CID 22127992
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CID 11844669
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
2-Ethylbutyl methacrylate
CID 78817
4-Methylpentyl methacrylate
CID 82199
3-Methylpentyl 2-methylprop-2-enoate
CID 18361659
Ethyl 2-cyclobutylprop-2-enoate
CID 20261030
Ethyl 2-cyclopropylprop-2-enoate
CID 21848726
Ethyl 2-(oxan-4-yl)prop-2-enoate
CID 118364436
Butanoic acid, 2-methylene-, hexyl ester
CID 10355061
Ethyl 2-methylidenehex-5-enoate
CID 10855685
Butanoic acid, 3-methyl-2-methylene-, ethyl ester
CID 11977343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-methylidenepentanoate?
The IUPAC name of ethyl 3-methyl-2-methylidenepentanoate (CID 122603319) is ethyl 3-methyl-2-methylidenepentanoate.
What is the SMILES notation for ethyl 3-methyl-2-methylidenepentanoate?
The canonical SMILES for ethyl 3-methyl-2-methylidenepentanoate is C=C(C(=O)OCC)C(C)CC.
What is the InChIKey of ethyl 3-methyl-2-methylidenepentanoate?
The InChIKey is QGAJWFKMFJHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(3)8(4)9(10)11-6-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-methylidenepentanoate?
ethyl 3-methyl-2-methylidenepentanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-methylidenepentanoate is sourced from PubChem (CID 122603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).