(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid

C16H18O4 — CID 82306824

IUPAC(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C16H18O4/c17-16(18)10-13(11-3-1-4-11)12-5-6-14-15(9-12)20-8-2-7-19-14/h5-6,9-11H,1-4,7-8H2,(H,17,18)/b13-10+
InChIKeyGURNTRAMTMEGEA-JLHYYAGUSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds3

About (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid

(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid (PubChem CID 82306824) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
PubChem CID82306824
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C16H18O4/c17-16(18)10-13(11-3-1-4-11)12-5-6-14-15(9-12)20-8-2-7-19-14/h5-6,9-11H,1-4,7-8H2,(H,17,18)/b13-10+
InChIKeyGURNTRAMTMEGEA-JLHYYAGUSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid
CID 82301465
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
methyl (Z)-3-cyclohexyl-3-(2,3-dihydro-1-benzofuran-6-yl)prop-2-enoate
CID 58230495
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid (CID 82306824) is (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid is O=C(O)/C=C(/c1ccc2c(c1)OCCCO2)C1CCC1.
What is the InChIKey of (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid?
The InChIKey is GURNTRAMTMEGEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18O4/c17-16(18)10-13(11-3-1-4-11)12-5-6-14-15(9-12)20-8-2-7-19-14/h5-6,9-11H,1-4,7-8H2,(H,17,18)/b13-10+.
What are the key properties of (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid?
(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 82306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).