[(2S)-2-ethylhexyl] prop-2-enoate

C11H20O2 — CID 6994086

IUPAC[(2S)-2-ethylhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGOXQRTZXKQZDDN-JTQLQIEISA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About [(2S)-2-ethylhexyl] prop-2-enoate

[(2S)-2-ethylhexyl] prop-2-enoate (PubChem CID 6994086) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] prop-2-enoate
PubChem CID6994086
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(2S)-2-ethylhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGOXQRTZXKQZDDN-JTQLQIEISA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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

2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-butyldodecyl prop-2-enoate
CID 141303705
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
ethenyl acetate;2-ethylhexyl prop-2-enoate;prop-2-enamide
CID 6453924
2-octyldecyl prop-2-enoate
CID 71353023
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid;2-ethylhexyl prop-2-enoate
CID 159341059
ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852324
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
2-ethylhexyl prop-2-enyl carbonate
CID 91693070

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] prop-2-enoate?
The IUPAC name of [(2S)-2-ethylhexyl] prop-2-enoate (CID 6994086) is [(2S)-2-ethylhexyl] prop-2-enoate.
What is the SMILES notation for [(2S)-2-ethylhexyl] prop-2-enoate?
The canonical SMILES for [(2S)-2-ethylhexyl] prop-2-enoate is C=CC(=O)OC[C@@H](CC)CCCC.
What is the InChIKey of [(2S)-2-ethylhexyl] prop-2-enoate?
The InChIKey is GOXQRTZXKQZDDN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-2-ethylhexyl] prop-2-enoate?
[(2S)-2-ethylhexyl] prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] prop-2-enoate is sourced from PubChem (CID 6994086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).