2-methylpentan-3-yl (E)-but-2-enoate

C10H18O2 — CID 90266236

IUPAC2-methylpentan-3-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-10(11)12-9(6-2)8(3)4/h5,7-9H,6H2,1-4H3/b7-5+
InChIKeyPVADUHPHJRAAIS-FNORWQNLSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About 2-methylpentan-3-yl (E)-but-2-enoate

2-methylpentan-3-yl (E)-but-2-enoate (PubChem CID 90266236) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylpentan-3-yl (E)-but-2-enoate.

Molecular Properties

Compound Name2-methylpentan-3-yl (E)-but-2-enoate
PubChem CID90266236
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylpentan-3-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)C(C)C
InChIInChI=1S/C10H18O2/c1-5-7-10(11)12-9(6-2)8(3)4/h5,7-9H,6H2,1-4H3/b7-5+
InChIKeyPVADUHPHJRAAIS-FNORWQNLSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 2-methylpentan-3-yl (E)-but-2-enoate?
The IUPAC name of 2-methylpentan-3-yl (E)-but-2-enoate (CID 90266236) is 2-methylpentan-3-yl (E)-but-2-enoate.
What is the SMILES notation for 2-methylpentan-3-yl (E)-but-2-enoate?
The canonical SMILES for 2-methylpentan-3-yl (E)-but-2-enoate is C/C=C/C(=O)OC(CC)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl (E)-but-2-enoate?
The InChIKey is PVADUHPHJRAAIS-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-10(11)12-9(6-2)8(3)4/h5,7-9H,6H2,1-4H3/b7-5+.
What are the key properties of 2-methylpentan-3-yl (E)-but-2-enoate?
2-methylpentan-3-yl (E)-but-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl (E)-but-2-enoate is sourced from PubChem (CID 90266236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).