3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate

C12H20O4 — CID 23396729

IUPAC3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O4/c1-5-10(13)15-8-7-9-16-11(14)12(3,4)6-2/h5H,1,6-9H2,2-4H3
InChIKeySMFHKMBDPBAUFL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds7

About 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate

3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate (PubChem CID 23396729) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
PubChem CID23396729
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O4/c1-5-10(13)15-8-7-9-16-11(14)12(3,4)6-2/h5H,1,6-9H2,2-4H3
InChIKeySMFHKMBDPBAUFL-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate (CID 23396729) is 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate is C=CC(=O)OCCCOC(=O)C(C)(C)CC.
What is the InChIKey of 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate?
The InChIKey is SMFHKMBDPBAUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-10(13)15-8-7-9-16-11(14)12(3,4)6-2/h5H,1,6-9H2,2-4H3.
What are the key properties of 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate?
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 23396729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).