(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C18H22O5 — CID 7724776

IUPAC(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22O5/c1-18(2,3)16(19)12-23-17(20)8-6-13-5-7-14-15(11-13)22-10-4-9-21-14/h5-8,11H,4,9-10,12H2,1-3H3/b8-6+
InChIKeyFXXNTIFLTHOXHL-SOFGYWHQSA-N
MW318.37 g/mol
LogP3.02
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7724776) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7724776
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22O5/c1-18(2,3)16(19)12-23-17(20)8-6-13-5-7-14-15(11-13)22-10-4-9-21-14/h5-8,11H,4,9-10,12H2,1-3H3/b8-6+
InChIKeyFXXNTIFLTHOXHL-SOFGYWHQSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724963
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623150
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724325
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724886

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7724776) is (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is CC(C)(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is FXXNTIFLTHOXHL-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H22O5/c1-18(2,3)16(19)12-23-17(20)8-6-13-5-7-14-15(11-13)22-10-4-9-21-14/h5-8,11H,4,9-10,12H2,1-3H3/b8-6+.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).