7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine

C13H16O3 — CID 142599018

IUPAC7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCC/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C13H16O3/c1-3-4-5-10-8-11(14-2)13-12(9-10)15-6-7-16-13/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
InChIKeyASCPYYYAFGNTRD-SNAWJCMRSA-N
MW220.27 g/mol
LogP2.89
Rot. Bonds3

About 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine

7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 142599018) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID142599018
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCC/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C13H16O3/c1-3-4-5-10-8-11(14-2)13-12(9-10)15-6-7-16-13/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
InChIKeyASCPYYYAFGNTRD-SNAWJCMRSA-N
XLogP2.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
CID 76997020
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8742874
2-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]guanidine
CID 9057956
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine (CID 142599018) is 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine is CC/C=C/c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ASCPYYYAFGNTRD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-5-10-8-11(14-2)13-12(9-10)15-6-7-16-13/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine?
7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 220.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 142599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).