ethyl 2,4,4-trimethylhept-2-enoate

C12H22O2 — CID 163813767

IUPACethyl 2,4,4-trimethylhept-2-enoate
SMILESCCCC(C)(C)C=C(C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-8-12(4,5)9-10(3)11(13)14-7-2/h9H,6-8H2,1-5H3
InChIKeyVPDYDJFPLAGCRO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds5

About ethyl 2,4,4-trimethylhept-2-enoate

ethyl 2,4,4-trimethylhept-2-enoate (PubChem CID 163813767) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2,4,4-trimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl 2,4,4-trimethylhept-2-enoate
PubChem CID163813767
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2,4,4-trimethylhept-2-enoate
SMILESCCCC(C)(C)C=C(C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-8-12(4,5)9-10(3)11(13)14-7-2/h9H,6-8H2,1-5H3
InChIKeyVPDYDJFPLAGCRO-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
1-O-ethyl 6-O-phenyl (Z)-2,4,4-trimethylhex-2-enedioate
CID 162705358
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-trimethylhept-2-enoate?
The IUPAC name of ethyl 2,4,4-trimethylhept-2-enoate (CID 163813767) is ethyl 2,4,4-trimethylhept-2-enoate.
What is the SMILES notation for ethyl 2,4,4-trimethylhept-2-enoate?
The canonical SMILES for ethyl 2,4,4-trimethylhept-2-enoate is CCCC(C)(C)C=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,4,4-trimethylhept-2-enoate?
The InChIKey is VPDYDJFPLAGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-12(4,5)9-10(3)11(13)14-7-2/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2,4,4-trimethylhept-2-enoate?
ethyl 2,4,4-trimethylhept-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-trimethylhept-2-enoate is sourced from PubChem (CID 163813767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).