butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate

C12H22O4 — CID 90349429

IUPACbutyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate
SMILESCCCCOC(=O)/C(C)=C(/O)OCCCC
InChIInChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h13H,4-9H2,1-3H3/b11-10-
InChIKeyPSJUFDJYZQJEDB-KHPPLWFESA-N
MW230.30 g/mol
LogP2.94
Rot. Bonds8

About butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate

butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate (PubChem CID 90349429) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate
PubChem CID90349429
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namebutyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate
SMILESCCCCOC(=O)/C(C)=C(/O)OCCCC
InChIInChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h13H,4-9H2,1-3H3/b11-10-
InChIKeyPSJUFDJYZQJEDB-KHPPLWFESA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-butoxy-3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate (CID 90349429) is butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate is CCCCOC(=O)/C(C)=C(/O)OCCCC.
What is the InChIKey of butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate?
The InChIKey is PSJUFDJYZQJEDB-KHPPLWFESA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h13H,4-9H2,1-3H3/b11-10-.
What are the key properties of butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate?
butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-butoxy-3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 90349429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).