2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C13H18O3 — CID 15317716

IUPAC2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C13H18O3/c1-3-4-9-13(2)15-11-8-6-5-7-10(11)12(14)16-13/h3H,1,4-9H2,2H3
InChIKeyVSGMTRFCYXVMHQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.07
Rot. Bonds3

About 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 15317716) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID15317716
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C13H18O3/c1-3-4-9-13(2)15-11-8-6-5-7-10(11)12(14)16-13/h3H,1,4-9H2,2H3
InChIKeyVSGMTRFCYXVMHQ-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
3-Propyl-5,6,7,8-tetrahydroisochromen-1-one
CID 139694619
3-Methyl-5,6,7,8-tetrahydroisochromen-1-one
CID 14088626
2,2-Dimethyl-6-(5-methoxycarbonylpentyl)-4h-1,3-dioxin-4-one
CID 85939851
Ethyl 2-prop-2-enoxycyclohexene-1-carboxylate
CID 134840459
ethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
CID 134859133
Ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
CID 135040257
methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
CID 135078448
7-Methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one
CID 24870699
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606
2,2-Dimethyl-5,6,7,8,9,10-hexahydro-[4H]-cycloocta-1,3-dioxin-4-one
CID 21477262
Cyclohexen-1-yl cyclohexene-1-carboxylate
CID 57160556

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 15317716) is 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is C=CCCC1(C)OC(=O)C2=C(CCCC2)O1.
What is the InChIKey of 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is VSGMTRFCYXVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-9-13(2)15-11-8-6-5-7-10(11)12(14)16-13/h3H,1,4-9H2,2H3.
What are the key properties of 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 222.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 15317716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).