ethyl 2-butyl-4-methylhex-2-enoate

C13H24O2 — CID 123825599

IUPACethyl 2-butyl-4-methylhex-2-enoate
SMILESCCCCC(=CC(C)CC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-5-8-9-12(10-11(4)6-2)13(14)15-7-3/h10-11H,5-9H2,1-4H3
InChIKeyDZYIIRJEIJWZIX-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About ethyl 2-butyl-4-methylhex-2-enoate

ethyl 2-butyl-4-methylhex-2-enoate (PubChem CID 123825599) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 2-butyl-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl 2-butyl-4-methylhex-2-enoate
PubChem CID123825599
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 2-butyl-4-methylhex-2-enoate
SMILESCCCCC(=CC(C)CC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-5-8-9-12(10-11(4)6-2)13(14)15-7-3/h10-11H,5-9H2,1-4H3
InChIKeyDZYIIRJEIJWZIX-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
CID 10779880
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
diethyl 2-butyl-3-propan-2-ylbut-2-enedioate
CID 123974904
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
diethyl oxalate;heptan-3-one
CID 174811916
ethyl (2E)-2-(cyclohexylmethylidene)hexanoate
CID 10752447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-methylhex-2-enoate?
The IUPAC name of ethyl 2-butyl-4-methylhex-2-enoate (CID 123825599) is ethyl 2-butyl-4-methylhex-2-enoate.
What is the SMILES notation for ethyl 2-butyl-4-methylhex-2-enoate?
The canonical SMILES for ethyl 2-butyl-4-methylhex-2-enoate is CCCCC(=CC(C)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-4-methylhex-2-enoate?
The InChIKey is DZYIIRJEIJWZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-9-12(10-11(4)6-2)13(14)15-7-3/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-butyl-4-methylhex-2-enoate?
ethyl 2-butyl-4-methylhex-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-methylhex-2-enoate is sourced from PubChem (CID 123825599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).