ethyl 2,3,6-trimethylhept-2-enoate

C12H22O2 — CID 104503390

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

About ethyl 2,3,6-trimethylhept-2-enoate

ethyl 2,3,6-trimethylhept-2-enoate (PubChem CID 104503390) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2,3,6-trimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl 2,3,6-trimethylhept-2-enoate
PubChem CID104503390
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2,3,6-trimethylhept-2-enoate
SMILESCCOC(=O)C(C)=C(C)CCC(C)C
InChIInChI=1S/C12H22O2/c1-6-14-12(13)11(5)10(4)8-7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyVNXRLCZLOYKYKV-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

ethyl 6-methyl-2,3-dioxoheptanoate
CID 71339564
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
ethyl 2-[ethyl(4-methylpentanoyl)amino]acetate
CID 61012376
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
ethyl (Z)-3-ethoxy-3-(1-hydroxyethoxy)-2-methylprop-2-enoate
CID 176571916
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl 2-acetyl-8-methylnonanoate
CID 18370281

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6-trimethylhept-2-enoate?
The IUPAC name of ethyl 2,3,6-trimethylhept-2-enoate (CID 104503390) is ethyl 2,3,6-trimethylhept-2-enoate.
What is the SMILES notation for ethyl 2,3,6-trimethylhept-2-enoate?
The canonical SMILES for ethyl 2,3,6-trimethylhept-2-enoate is CCOC(=O)C(C)=C(C)CCC(C)C.
What is the InChIKey of ethyl 2,3,6-trimethylhept-2-enoate?
The InChIKey is VNXRLCZLOYKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-14-12(13)11(5)10(4)8-7-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2,3,6-trimethylhept-2-enoate?
ethyl 2,3,6-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 2,3,6-trimethylhept-2-enoate is sourced from PubChem (CID 104503390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).