ethyl (E)-2,3,4-trimethylpent-2-enoate

C10H18O2 — CID 22726168

IUPACethyl (E)-2,3,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C(C)C
InChIInChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h7H,6H2,1-5H3/b9-8+
InChIKeyCNFKGCNFMZZNAZ-CMDGGOBGSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About ethyl (E)-2,3,4-trimethylpent-2-enoate

ethyl (E)-2,3,4-trimethylpent-2-enoate (PubChem CID 22726168) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-2,3,4-trimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3,4-trimethylpent-2-enoate
PubChem CID22726168
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-2,3,4-trimethylpent-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C(C)C
InChIInChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h7H,6H2,1-5H3/b9-8+
InChIKeyCNFKGCNFMZZNAZ-CMDGGOBGSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3,4-trimethylpent-2-enoate?
The IUPAC name of ethyl (E)-2,3,4-trimethylpent-2-enoate (CID 22726168) is ethyl (E)-2,3,4-trimethylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2,3,4-trimethylpent-2-enoate?
The canonical SMILES for ethyl (E)-2,3,4-trimethylpent-2-enoate is CCOC(=O)/C(C)=C(\C)C(C)C.
What is the InChIKey of ethyl (E)-2,3,4-trimethylpent-2-enoate?
The InChIKey is CNFKGCNFMZZNAZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-12-10(11)9(5)8(4)7(2)3/h7H,6H2,1-5H3/b9-8+.
What are the key properties of ethyl (E)-2,3,4-trimethylpent-2-enoate?
ethyl (E)-2,3,4-trimethylpent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3,4-trimethylpent-2-enoate is sourced from PubChem (CID 22726168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).