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

C12H22O2 — CID 6993188

IUPAC[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3/t11-/m0/s1
InChIKeyWDQMWEYDKDCEHT-NSHDSACASA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

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

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate (PubChem CID 6993188) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
PubChem CID6993188
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3/t11-/m0/s1
InChIKeyWDQMWEYDKDCEHT-NSHDSACASA-N
XLogP3.32
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 ≤ 53.32
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-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
2-[bis(2-ethylhexoxy)phosphoryloxy]ethyl 2-methylprop-2-enoate
CID 139937953
2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
CID 141004678
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] 2-methylprop-2-enoate?
The IUPAC name of [(2S)-2-ethylhexyl] 2-methylprop-2-enoate (CID 6993188) is [(2S)-2-ethylhexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S)-2-ethylhexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S)-2-ethylhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](CC)CCCC.
What is the InChIKey of [(2S)-2-ethylhexyl] 2-methylprop-2-enoate?
The InChIKey is WDQMWEYDKDCEHT-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-8-11(6-2)9-14-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3/t11-/m0/s1.
What are the key properties of [(2S)-2-ethylhexyl] 2-methylprop-2-enoate?
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 6993188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).