ethyl 2-ethenyl-2,5,5-trimethylhexanoate

C13H24O2 — CID 102638995

IUPACethyl 2-ethenyl-2,5,5-trimethylhexanoate
SMILESC=CC(C)(CCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-7-13(6,11(14)15-8-2)10-9-12(3,4)5/h7H,1,8-10H2,2-6H3
InChIKeyPJPLEQNHWNMJBS-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-ethenyl-2,5,5-trimethylhexanoate

ethyl 2-ethenyl-2,5,5-trimethylhexanoate (PubChem CID 102638995) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 2-ethenyl-2,5,5-trimethylhexanoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-2,5,5-trimethylhexanoate
PubChem CID102638995
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 2-ethenyl-2,5,5-trimethylhexanoate
SMILESC=CC(C)(CCC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-7-13(6,11(14)15-8-2)10-9-12(3,4)5/h7H,1,8-10H2,2-6H3
InChIKeyPJPLEQNHWNMJBS-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
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

ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
ethyl 2-ethenyl-2-methylnon-8-enoate
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ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
CID 106727890
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl 2-chloro-2-hydroxybut-3-enoate
CID 139833562
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl 2-(ethylamino)-2-methylbut-3-enoate
CID 123159457
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-2,5,5-trimethylhexanoate?
The IUPAC name of ethyl 2-ethenyl-2,5,5-trimethylhexanoate (CID 102638995) is ethyl 2-ethenyl-2,5,5-trimethylhexanoate.
What is the SMILES notation for ethyl 2-ethenyl-2,5,5-trimethylhexanoate?
The canonical SMILES for ethyl 2-ethenyl-2,5,5-trimethylhexanoate is C=CC(C)(CCC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-2,5,5-trimethylhexanoate?
The InChIKey is PJPLEQNHWNMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-13(6,11(14)15-8-2)10-9-12(3,4)5/h7H,1,8-10H2,2-6H3.
What are the key properties of ethyl 2-ethenyl-2,5,5-trimethylhexanoate?
ethyl 2-ethenyl-2,5,5-trimethylhexanoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-2,5,5-trimethylhexanoate is sourced from PubChem (CID 102638995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).