ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

C18H30O6 — CID 135074765

IUPACditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O6/c1-16(2,3)23-14(21)18(11-9-13-20,10-7-8-12-19)15(22)24-17(4,5)6/h7-8,13,19H,9-12H2,1-6H3/b8-7-
InChIKeyIRXRPPSUMTYKKH-FPLPWBNLSA-N
MW342.43 g/mol
LogP2.57
Rot. Bonds8

About ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (PubChem CID 135074765) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
PubChem CID135074765
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nameditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30O6/c1-16(2,3)23-14(21)18(11-9-13-20,10-7-8-12-19)15(22)24-17(4,5)6/h7-8,13,19H,9-12H2,1-6H3/b8-7-
InChIKeyIRXRPPSUMTYKKH-FPLPWBNLSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The IUPAC name of ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (CID 135074765) is ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The canonical SMILES for ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is CC(C)(C)OC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The InChIKey is IRXRPPSUMTYKKH-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H30O6/c1-16(2,3)23-14(21)18(11-9-13-20,10-7-8-12-19)15(22)24-17(4,5)6/h7-8,13,19H,9-12H2,1-6H3/b8-7-.
What are the key properties of ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate has a molecular weight of 342.43 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is sourced from PubChem (CID 135074765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).