tert-butyl (E)-4-methylpent-2-enoate

C10H18O2 — CID 11745070

IUPACtert-butyl (E)-4-methylpent-2-enoate
SMILESCC(C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyIWKSGRQWQFCGEM-VOTSOKGWSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl (E)-4-methylpent-2-enoate

tert-butyl (E)-4-methylpent-2-enoate (PubChem CID 11745070) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is tert-butyl (E)-4-methylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-methylpent-2-enoate
PubChem CID11745070
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametert-butyl (E)-4-methylpent-2-enoate
SMILESCC(C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyIWKSGRQWQFCGEM-VOTSOKGWSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 tert-butyl (E)-4-methylpent-2-enoate?
The IUPAC name of tert-butyl (E)-4-methylpent-2-enoate (CID 11745070) is tert-butyl (E)-4-methylpent-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-methylpent-2-enoate?
The canonical SMILES for tert-butyl (E)-4-methylpent-2-enoate is CC(C)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-methylpent-2-enoate?
The InChIKey is IWKSGRQWQFCGEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-7-9(11)12-10(3,4)5/h6-8H,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-4-methylpent-2-enoate?
tert-butyl (E)-4-methylpent-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-methylpent-2-enoate is sourced from PubChem (CID 11745070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).