butyl (Z)-2-methylbut-2-enoate

C9H16O2 — CID 5364789

IUPACbutyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCC
InChIInChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-
InChIKeyRBGFLIOXJWFKKX-YVMONPNESA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About butyl (Z)-2-methylbut-2-enoate

butyl (Z)-2-methylbut-2-enoate (PubChem CID 5364789) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is butyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-methylbut-2-enoate
PubChem CID5364789
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namebutyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCC
InChIInChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-
InChIKeyRBGFLIOXJWFKKX-YVMONPNESA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2-methylbut-2-enoate?
The IUPAC name of butyl (Z)-2-methylbut-2-enoate (CID 5364789) is butyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for butyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for butyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2-methylbut-2-enoate?
The InChIKey is RBGFLIOXJWFKKX-YVMONPNESA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-.
What are the key properties of butyl (Z)-2-methylbut-2-enoate?
butyl (Z)-2-methylbut-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5364789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).