ethyl (E)-3,7-dimethyloct-2-enoate

C12H22O2 — CID 87604392

IUPACethyl (E)-3,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3/b11-9+
InChIKeyZUEFKHXRQLTKCX-PKNBQFBNSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl (E)-3,7-dimethyloct-2-enoate

ethyl (E)-3,7-dimethyloct-2-enoate (PubChem CID 87604392) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (E)-3,7-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3,7-dimethyloct-2-enoate
PubChem CID87604392
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (E)-3,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3/b11-9+
InChIKeyZUEFKHXRQLTKCX-PKNBQFBNSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174745007
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (2E,4E)-3,4,8,12-tetramethyltrideca-2,4-dienoate
CID 21437612
ethyl 3,5,7,10-tetramethylundeca-2,4-dienoate
CID 54282549
sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174886667
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,7-dimethyloct-2-enoate?
The IUPAC name of ethyl (E)-3,7-dimethyloct-2-enoate (CID 87604392) is ethyl (E)-3,7-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (E)-3,7-dimethyloct-2-enoate?
The canonical SMILES for ethyl (E)-3,7-dimethyloct-2-enoate is CCOC(=O)/C=C(\C)CCCC(C)C.
What is the InChIKey of ethyl (E)-3,7-dimethyloct-2-enoate?
The InChIKey is ZUEFKHXRQLTKCX-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h9-10H,5-8H2,1-4H3/b11-9+.
What are the key properties of ethyl (E)-3,7-dimethyloct-2-enoate?
ethyl (E)-3,7-dimethyloct-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,7-dimethyloct-2-enoate is sourced from PubChem (CID 87604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).