ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate

C13H21O2+ — CID 91533007

IUPACethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC([CH+]C)(CC(=C)C)C(=O)OCC
InChIInChI=1S/C13H21O2/c1-6-9-13(7-2,10-11(4)5)12(14)15-8-3/h6-7H,1,4,8-10H2,2-3,5H3/q+1
InChIKeyNWLUJYOLNASNBZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.30
Rot. Bonds7

About ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate

ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate (PubChem CID 91533007) has the molecular formula C13H21O2+ and a molecular weight of 209.31 g/mol. Its IUPAC name is ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
PubChem CID91533007
Molecular FormulaC13H21O2+
Molecular Weight209.31 g/mol
Exact Mass209.15
IUPAC Nameethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CCC([CH+]C)(CC(=C)C)C(=O)OCC
InChIInChI=1S/C13H21O2/c1-6-9-13(7-2,10-11(4)5)12(14)15-8-3/h6-7H,1,4,8-10H2,2-3,5H3/q+1
InChIKeyNWLUJYOLNASNBZ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate?
The IUPAC name of ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate (CID 91533007) is ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate?
The canonical SMILES for ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate is C=CCC([CH+]C)(CC(=C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate?
The InChIKey is NWLUJYOLNASNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2/c1-6-9-13(7-2,10-11(4)5)12(14)15-8-3/h6-7H,1,4,8-10H2,2-3,5H3/q+1.
What are the key properties of ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate?
ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate has a molecular weight of 209.31 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 91533007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).