ethyl 2-propan-2-ylidenehexanoate

C11H20O2 — CID 12572598

IUPACethyl 2-propan-2-ylidenehexanoate
SMILESCCCCC(C(=O)OCC)=C(C)C
InChIInChI=1S/C11H20O2/c1-5-7-8-10(9(3)4)11(12)13-6-2/h5-8H2,1-4H3
InChIKeyRJQMEKKBYOXMQT-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-propan-2-ylidenehexanoate

ethyl 2-propan-2-ylidenehexanoate (PubChem CID 12572598) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 2-propan-2-ylidenehexanoate.

Molecular Properties

Compound Nameethyl 2-propan-2-ylidenehexanoate
PubChem CID12572598
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 2-propan-2-ylidenehexanoate
SMILESCCCCC(C(=O)OCC)=C(C)C
InChIInChI=1S/C11H20O2/c1-5-7-8-10(9(3)4)11(12)13-6-2/h5-8H2,1-4H3
InChIKeyRJQMEKKBYOXMQT-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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

diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl oxalate;heptan-3-one
CID 174811916
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
ethyl (Z)-3-(2-aminoethoxy)-2-ethylhept-2-enoate
CID 163584243
ethyl 2-oxoheptanoate
CID 11745091
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-ylidenehexanoate?
The IUPAC name of ethyl 2-propan-2-ylidenehexanoate (CID 12572598) is ethyl 2-propan-2-ylidenehexanoate.
What is the SMILES notation for ethyl 2-propan-2-ylidenehexanoate?
The canonical SMILES for ethyl 2-propan-2-ylidenehexanoate is CCCCC(C(=O)OCC)=C(C)C.
What is the InChIKey of ethyl 2-propan-2-ylidenehexanoate?
The InChIKey is RJQMEKKBYOXMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-8-10(9(3)4)11(12)13-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 2-propan-2-ylidenehexanoate?
ethyl 2-propan-2-ylidenehexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-ylidenehexanoate is sourced from PubChem (CID 12572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).