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

C17H22O4 — CID 59482865

IUPAC(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
SMILESC=CC(=O)OC(C)(C)CCOC(=O)c1ccccc1CC
InChIInChI=1S/C17H22O4/c1-5-13-9-7-8-10-14(13)16(19)20-12-11-17(3,4)21-15(18)6-2/h6-10H,2,5,11-12H2,1,3-4H3
InChIKeyXYNFHOVSESXXHF-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.30
Rot. Bonds7

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

(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate (PubChem CID 59482865) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate.

Molecular Properties

Compound Name(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
PubChem CID59482865
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
SMILESC=CC(=O)OC(C)(C)CCOC(=O)c1ccccc1CC
InChIInChI=1S/C17H22O4/c1-5-13-9-7-8-10-14(13)16(19)20-12-11-17(3,4)21-15(18)6-2/h6-10H,2,5,11-12H2,1,3-4H3
InChIKeyXYNFHOVSESXXHF-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.30
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

(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-methylbutyl 2-ethylbenzoate
CID 175585284
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate?
The IUPAC name of (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate (CID 59482865) is (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate.
What is the SMILES notation for (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate?
The canonical SMILES for (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate is C=CC(=O)OC(C)(C)CCOC(=O)c1ccccc1CC.
What is the InChIKey of (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate?
The InChIKey is XYNFHOVSESXXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-13-9-7-8-10-14(13)16(19)20-12-11-17(3,4)21-15(18)6-2/h6-10H,2,5,11-12H2,1,3-4H3.
What are the key properties of (3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate?
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.30, 7 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) 2-ethylbenzoate is sourced from PubChem (CID 59482865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).