3-methylbutyl (Z)-2-methylbut-2-enoate

C10H18O2 — CID 5366155

IUPAC3-methylbutyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCC(C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
InChIKeyZARFDQHJMNVNLE-UITAMQMPSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds4

About 3-methylbutyl (Z)-2-methylbut-2-enoate

3-methylbutyl (Z)-2-methylbut-2-enoate (PubChem CID 5366155) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylbutyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3-methylbutyl (Z)-2-methylbut-2-enoate
PubChem CID5366155
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylbutyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCC(C)C
InChIInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
InChIKeyZARFDQHJMNVNLE-UITAMQMPSA-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 3-methylbutyl (Z)-2-methylbut-2-enoate?
The IUPAC name of 3-methylbutyl (Z)-2-methylbut-2-enoate (CID 5366155) is 3-methylbutyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for 3-methylbutyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for 3-methylbutyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (Z)-2-methylbut-2-enoate?
The InChIKey is ZARFDQHJMNVNLE-UITAMQMPSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-.
What are the key properties of 3-methylbutyl (Z)-2-methylbut-2-enoate?
3-methylbutyl (Z)-2-methylbut-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 3-methylbutyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5366155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).