(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate

C12H18O4 — CID 161076585

IUPAC(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C(C)OC(=O)C=C
InChIInChI=1S/C12H18O4/c1-6-10(13)15-8-12(4,5)9(3)16-11(14)7-2/h6-7,9H,1-2,8H2,3-5H3
InChIKeyUFIYQXXJRBVFFM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate

(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 161076585) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID161076585
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C(C)OC(=O)C=C
InChIInChI=1S/C12H18O4/c1-6-10(13)15-8-12(4,5)9(3)16-11(14)7-2/h6-7,9H,1-2,8H2,3-5H3
InChIKeyUFIYQXXJRBVFFM-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
CID 159133201
[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
CID 139834242
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
[2-methyl-3-prop-2-enoyloxy-2-(1-prop-2-enoyloxyethyl)butanoyl]oxymethanesulfonic acid
CID 141499151
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
CID 172734708
CID 172734708
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate (CID 161076585) is (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCC(C)(C)C(C)OC(=O)C=C.
What is the InChIKey of (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is UFIYQXXJRBVFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-10(13)15-8-12(4,5)9(3)16-11(14)7-2/h6-7,9H,1-2,8H2,3-5H3.
What are the key properties of (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 161076585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).