3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate

C15H26O4 — CID 146182232

IUPAC3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
SMILESCC(C)(C)C/C=C\COC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-14(2,3)9-7-8-10-18-12(16)11-13(17)19-15(4,5)6/h7-8H,9-11H2,1-6H3/b8-7-
InChIKeyUWYJQXCEWYLLTN-FPLPWBNLSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds5

About 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate

3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate (PubChem CID 146182232) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
PubChem CID146182232
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
SMILESCC(C)(C)C/C=C\COC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-14(2,3)9-7-8-10-18-12(16)11-13(17)19-15(4,5)6/h7-8H,9-11H2,1-6H3/b8-7-
InChIKeyUWYJQXCEWYLLTN-FPLPWBNLSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-oxobutanoate;zirconium(4+)
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tert-butyl hex-4-enoate
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4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
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[(E)-3-trimethylsilylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11426223
tert-butyl 2-(methylamino)acetate;ethane
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azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate (CID 146182232) is 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate is CC(C)(C)C/C=C\COC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate?
The InChIKey is UWYJQXCEWYLLTN-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H26O4/c1-14(2,3)9-7-8-10-18-12(16)11-13(17)19-15(4,5)6/h7-8H,9-11H2,1-6H3/b8-7-.
What are the key properties of 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate?
3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate is sourced from PubChem (CID 146182232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).