2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one

C16H26O3 — CID 565557

IUPAC2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
SMILESC=CCC12C(=O)OC(C(C)(C)C)OC1CCCC2C
InChIInChI=1S/C16H26O3/c1-6-10-16-11(2)8-7-9-12(16)18-14(15(3,4)5)19-13(16)17/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyMSSLKTFATXLLFP-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.68
Rot. Bonds2

About 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one

2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one (PubChem CID 565557) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
PubChem CID565557
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one
SMILESC=CCC12C(=O)OC(C(C)(C)C)OC1CCCC2C
InChIInChI=1S/C16H26O3/c1-6-10-16-11(2)8-7-9-12(16)18-14(15(3,4)5)19-13(16)17/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyMSSLKTFATXLLFP-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The IUPAC name of 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one (CID 565557) is 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one is C=CCC12C(=O)OC(C(C)(C)C)OC1CCCC2C.
What is the InChIKey of 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
The InChIKey is MSSLKTFATXLLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-10-16-11(2)8-7-9-12(16)18-14(15(3,4)5)19-13(16)17/h6,11-12,14H,1,7-10H2,2-5H3.
What are the key properties of 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one?
2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one has a molecular weight of 266.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4a-prop-2-enyl-6,7,8,8a-tetrahydro-5H-benzo[d][1,3]dioxin-4-one is sourced from PubChem (CID 565557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).