1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one

C28H34O7 — CID 157257701

IUPAC1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C.CC(C)(C)C(=O)/C=C/c1ccc2c(c1)OCO2.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O3.C8H6O3.C6H12O/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11;9-4-6-1-2-7-8(3-6)11-5-10-7;1-5(7)6(2,3)4/h4-8H,9H2,1-3H3;1-4H,5H2;1-4H3/b7-5+;;
InChIKeyAXBVQESAXXFYBX-WVKUUHRJSA-N
MW482.57 g/mol
LogP5.89
Rot. Bonds3

About 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one

1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one (PubChem CID 157257701) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
PubChem CID157257701
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C.CC(C)(C)C(=O)/C=C/c1ccc2c(c1)OCO2.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O3.C8H6O3.C6H12O/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11;9-4-6-1-2-7-8(3-6)11-5-10-7;1-5(7)6(2,3)4/h4-8H,9H2,1-3H3;1-4H,5H2;1-4H3/b7-5+;;
InChIKeyAXBVQESAXXFYBX-WVKUUHRJSA-N
XLogP5.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-N-(1-amino-2-methylpropan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 55163529
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
CID 162646610
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 88924123
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one (CID 157257701) is 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C.CC(C)(C)C(=O)/C=C/c1ccc2c(c1)OCO2.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one?
The InChIKey is AXBVQESAXXFYBX-WVKUUHRJSA-N. The full InChI is InChI=1S/C14H16O3.C8H6O3.C6H12O/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11;9-4-6-1-2-7-8(3-6)11-5-10-7;1-5(7)6(2,3)4/h4-8H,9H2,1-3H3;1-4H,5H2;1-4H3/b7-5+;;.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one?
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one has a molecular weight of 482.57 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one is sourced from PubChem (CID 157257701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).