2-methylbutan-2-yl (2E)-2-ethylidenepentanoate

C12H22O2 — CID 89349652

IUPAC2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
SMILESCCC/C(=C\C)/C(=O)OC(C)(C)CC
InChIInChI=1S/C12H22O2/c1-6-9-10(7-2)11(13)14-12(4,5)8-3/h7H,6,8-9H2,1-5H3/b10-7+
InChIKeyVSZLPTYPZXKDIU-JXMROGBWSA-N
MW198.30 g/mol
LogP3.80
Rot. Bonds6

About 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate

2-methylbutan-2-yl (2E)-2-ethylidenepentanoate (PubChem CID 89349652) has the molecular formula C12H22O2 and a molecular weight of 198.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
PubChem CID89349652
Molecular FormulaC12H22O2
Molecular Weight198.30 g/mol
Exact Mass198.16
IUPAC Name2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
SMILESCCC/C(=C\C)/C(=O)OC(C)(C)CC
InChIInChI=1S/C12H22O2/c1-6-9-10(7-2)11(13)14-12(4,5)8-3/h7H,6,8-9H2,1-5H3/b10-7+
InChIKeyVSZLPTYPZXKDIU-JXMROGBWSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity214

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 53.80
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

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CID 112045
Manshurolide
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5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
2-Ethyl-3-propylacrylic anhydride
CID 263203
Neo-aristolactone
CID 5315198
Nocapyrone H
CID 71604594
Nocapyrone I
CID 71604595
methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163189799
methyl (1Z,5E,8Z)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724965
Elijopyrone C
CID 21774260

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate?
The IUPAC name of 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate (CID 89349652) is 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate.
What is the SMILES notation for 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate?
The canonical SMILES for 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate is CCC/C(=C\C)/C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate?
The InChIKey is VSZLPTYPZXKDIU-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-9-10(7-2)11(13)14-12(4,5)8-3/h7H,6,8-9H2,1-5H3/b10-7+.
What are the key properties of 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate?
2-methylbutan-2-yl (2E)-2-ethylidenepentanoate has a molecular weight of 198.30 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2E)-2-ethylidenepentanoate is sourced from PubChem (CID 89349652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).