2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate

C19H32O4 — CID 141004678

IUPAC2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
SMILESC=C(C)C(=O)O/C=C(\C(=O)OCC(CC)CCCC)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-8-10-11-15(9-2)12-22-18(21)16(19(5,6)7)13-23-17(20)14(3)4/h13,15H,3,8-12H2,1-2,4-7H3/b16-13+
InChIKeyZKAVWLSVWDHCCS-DTQAZKPQSA-N
MW324.46 g/mol
LogP4.80
Rot. Bonds9

About 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate

2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate (PubChem CID 141004678) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate.

Molecular Properties

Compound Name2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
PubChem CID141004678
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
SMILESC=C(C)C(=O)O/C=C(\C(=O)OCC(CC)CCCC)C(C)(C)C
InChIInChI=1S/C19H32O4/c1-8-10-11-15(9-2)12-22-18(21)16(19(5,6)7)13-23-17(20)14(3)4/h13,15H,3,8-12H2,1-2,4-7H3/b16-13+
InChIKeyZKAVWLSVWDHCCS-DTQAZKPQSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
(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
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate?
The IUPAC name of 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate (CID 141004678) is 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate.
What is the SMILES notation for 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate?
The canonical SMILES for 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate is C=C(C)C(=O)O/C=C(\C(=O)OCC(CC)CCCC)C(C)(C)C.
What is the InChIKey of 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate?
The InChIKey is ZKAVWLSVWDHCCS-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H32O4/c1-8-10-11-15(9-2)12-22-18(21)16(19(5,6)7)13-23-17(20)14(3)4/h13,15H,3,8-12H2,1-2,4-7H3/b16-13+.
What are the key properties of 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate?
2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate has a molecular weight of 324.46 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate is sourced from PubChem (CID 141004678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).