2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one

C15H23ClO3 — CID 5370992

IUPAC2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
SMILESC/C(Cl)=C\CC12CCCC1OC(C(C)(C)C)OC2=O
InChIInChI=1S/C15H23ClO3/c1-10(16)7-9-15-8-5-6-11(15)18-13(14(2,3)4)19-12(15)17/h7,11,13H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyNOYNGPFIPFXANT-JXMROGBWSA-N
MW286.80 g/mol
LogP4.00
Rot. Bonds2

About 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one

2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one (PubChem CID 5370992) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
PubChem CID5370992
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Name2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
SMILESC/C(Cl)=C\CC12CCCC1OC(C(C)(C)C)OC2=O
InChIInChI=1S/C15H23ClO3/c1-10(16)7-9-15-8-5-6-11(15)18-13(14(2,3)4)19-12(15)17/h7,11,13H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyNOYNGPFIPFXANT-JXMROGBWSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one with MolForge

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Related Compounds

4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
CID 564361
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(4R)-8-tert-butyl-4,10-dimethyl-7,9-dioxa-1,2-diazaspiro[4.5]dec-1-en-6-one
CID 100955096
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 154790726
(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
CID 23731136
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 57131751

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one (CID 5370992) is 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one is C/C(Cl)=C\CC12CCCC1OC(C(C)(C)C)OC2=O.
What is the InChIKey of 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The InChIKey is NOYNGPFIPFXANT-JXMROGBWSA-N. The full InChI is InChI=1S/C15H23ClO3/c1-10(16)7-9-15-8-5-6-11(15)18-13(14(2,3)4)19-12(15)17/h7,11,13H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one has a molecular weight of 286.80 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 5370992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).