(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate

C11H16O4 — CID 19428987

IUPAC(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)OC(=O)C=C
InChIInChI=1S/C11H16O4/c1-5-9(12)14-8-7-11(3,4)15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyMEIMXGOUPRYILQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds6

About (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate

(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 19428987) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID19428987
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)OC(=O)C=C
InChIInChI=1S/C11H16O4/c1-5-9(12)14-8-7-11(3,4)15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyMEIMXGOUPRYILQ-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
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

(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
CID 146606688
[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 88942481
3,3-difluorobutyl prop-2-enoate
CID 139844098
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
CID 129212226
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate (CID 19428987) is (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCCC(C)(C)OC(=O)C=C.
What is the InChIKey of (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is MEIMXGOUPRYILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-9(12)14-8-7-11(3,4)15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate?
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 19428987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).