1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione

C14H16O5 — CID 43321491

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-2-17-6-5-11(15)8-12(16)10-3-4-13-14(7-10)19-9-18-13/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyAVWQDTVJQCVXAI-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.98
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione

1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione (PubChem CID 43321491) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
PubChem CID43321491
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O5/c1-2-17-6-5-11(15)8-12(16)10-3-4-13-14(7-10)19-9-18-13/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyAVWQDTVJQCVXAI-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(3-ethoxypropyl)imidazolidine-2,4,5-trione
CID 8006003
5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
CID 43139027
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione (CID 43321491) is 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione is CCOCCC(=O)CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione?
The InChIKey is AVWQDTVJQCVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-17-6-5-11(15)8-12(16)10-3-4-13-14(7-10)19-9-18-13/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione is sourced from PubChem (CID 43321491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).