3-ethylhex-5-enyl 2-methylpropanoate

C12H22O2 — CID 130357281

IUPAC3-ethylhex-5-enyl 2-methylpropanoate
SMILESC=CCC(CC)CCOC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-11(6-2)8-9-14-12(13)10(3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyWOGYEOSHZJFEOM-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds7

About 3-ethylhex-5-enyl 2-methylpropanoate

3-ethylhex-5-enyl 2-methylpropanoate (PubChem CID 130357281) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethylhex-5-enyl 2-methylpropanoate.

Molecular Properties

Compound Name3-ethylhex-5-enyl 2-methylpropanoate
PubChem CID130357281
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethylhex-5-enyl 2-methylpropanoate
SMILESC=CCC(CC)CCOC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-11(6-2)8-9-14-12(13)10(3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyWOGYEOSHZJFEOM-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
4-ethylhept-6-en-2-one
CID 87771917
2-ethylbutyl 2-methylpropanoate
CID 551315
oct-7-enyl 2-methylpropanoate
CID 87633860
4-ethyloct-1-ene;hexanedioic acid
CID 175450276
ethene;4-ethylhex-1-ene
CID 159399050
(4S)-4-ethyloct-1-ene
CID 129373406
prop-2-enyl 2-(3-ethylpentoxy)acetate
CID 141309593
[(E)-3,4-dimethyloct-6-enyl] 2-methylpropanoate
CID 6366382
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
nonyl 2-methylpent-4-enoate
CID 91695095
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961

Frequently Asked Questions

What is the IUPAC name of 3-ethylhex-5-enyl 2-methylpropanoate?
The IUPAC name of 3-ethylhex-5-enyl 2-methylpropanoate (CID 130357281) is 3-ethylhex-5-enyl 2-methylpropanoate.
What is the SMILES notation for 3-ethylhex-5-enyl 2-methylpropanoate?
The canonical SMILES for 3-ethylhex-5-enyl 2-methylpropanoate is C=CCC(CC)CCOC(=O)C(C)C.
What is the InChIKey of 3-ethylhex-5-enyl 2-methylpropanoate?
The InChIKey is WOGYEOSHZJFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-11(6-2)8-9-14-12(13)10(3)4/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 3-ethylhex-5-enyl 2-methylpropanoate?
3-ethylhex-5-enyl 2-methylpropanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-5-enyl 2-methylpropanoate is sourced from PubChem (CID 130357281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).