(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate

C17H26O6 — CID 159133201

IUPAC(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
SMILESC=CC(=O)OC(C)C(C)(C)OC(=O)C=C.C=CC(=O)OCCC
InChIInChI=1S/C11H16O4.C6H10O2/c1-6-9(12)14-8(3)11(4,5)15-10(13)7-2;1-3-5-8-6(7)4-2/h6-8H,1-2H2,3-5H3;4H,2-3,5H2,1H3
InChIKeyKHDQHYCPPQJWCE-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.74
Rot. Bonds8

About (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate

(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate (PubChem CID 159133201) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
PubChem CID159133201
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
SMILESC=CC(=O)OC(C)C(C)(C)OC(=O)C=C.C=CC(=O)OCCC
InChIInChI=1S/C11H16O4.C6H10O2/c1-6-9(12)14-8(3)11(4,5)15-10(13)7-2;1-3-5-8-6(7)4-2/h6-8H,1-2H2,3-5H3;4H,2-3,5H2,1H3
InChIKeyKHDQHYCPPQJWCE-UHFFFAOYSA-N
XLogP2.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
N-propan-2-ylpropan-2-amine;propyl prop-2-enoate
CID 175325942
N,N-di(propan-2-yl)propan-2-amine;propyl prop-2-enoate
CID 146373089
carbamic acid;propyl prop-2-enoate
CID 87571569
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
ethenoxyethene;propyl prop-2-enoate
CID 174744389
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-(4-ethyl-4-prop-2-enoyloxyhexan-3-yl)oxyethyl prop-2-enoate
CID 150676668
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate?
The IUPAC name of (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate (CID 159133201) is (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate.
What is the SMILES notation for (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate?
The canonical SMILES for (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate is C=CC(=O)OC(C)C(C)(C)OC(=O)C=C.C=CC(=O)OCCC.
What is the InChIKey of (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate?
The InChIKey is KHDQHYCPPQJWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C6H10O2/c1-6-9(12)14-8(3)11(4,5)15-10(13)7-2;1-3-5-8-6(7)4-2/h6-8H,1-2H2,3-5H3;4H,2-3,5H2,1H3.
What are the key properties of (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate?
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate is sourced from PubChem (CID 159133201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).