2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate

C16H30O2 — CID 88901213

IUPAC2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
SMILESC/C=C\C(C)(CC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H30O2/c1-6-10-11-14(8-3)13-18-15(17)16(5,9-4)12-7-2/h7,12,14H,6,8-11,13H2,1-5H3/b12-7-
InChIKeyXFGQBMOFGKWDOC-GHXNOFRVSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds9

About 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate

2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate (PubChem CID 88901213) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
PubChem CID88901213
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
SMILESC/C=C\C(C)(CC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H30O2/c1-6-10-11-14(8-3)13-18-15(17)16(5,9-4)12-7-2/h7,12,14H,6,8-11,13H2,1-5H3/b12-7-
InChIKeyXFGQBMOFGKWDOC-GHXNOFRVSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.74
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

2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 14598735
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate?
The IUPAC name of 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate (CID 88901213) is 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate is C/C=C\C(C)(CC)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate?
The InChIKey is XFGQBMOFGKWDOC-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-10-11-14(8-3)13-18-15(17)16(5,9-4)12-7-2/h7,12,14H,6,8-11,13H2,1-5H3/b12-7-.
What are the key properties of 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate?
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate is sourced from PubChem (CID 88901213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).