ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate

C18H34O5 — CID 58960444

IUPACditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate
SMILESCCCCC(CCCO)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O5/c1-8-9-11-18(12-10-13-19,14(20)22-16(2,3)4)15(21)23-17(5,6)7/h19H,8-13H2,1-7H3
InChIKeyWQCRYEWSVRRICL-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.62
Rot. Bonds8

About ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate

ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate (PubChem CID 58960444) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate
PubChem CID58960444
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Nameditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate
SMILESCCCCC(CCCO)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34O5/c1-8-9-11-18(12-10-13-19,14(20)22-16(2,3)4)15(21)23-17(5,6)7/h19H,8-13H2,1-7H3
InChIKeyWQCRYEWSVRRICL-UHFFFAOYSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate?
The IUPAC name of ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate (CID 58960444) is ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate?
The canonical SMILES for ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate is CCCCC(CCCO)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate?
The InChIKey is WQCRYEWSVRRICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-8-9-11-18(12-10-13-19,14(20)22-16(2,3)4)15(21)23-17(5,6)7/h19H,8-13H2,1-7H3.
What are the key properties of ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate?
ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate has a molecular weight of 330.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-butyl-2-(3-hydroxypropyl)propanedioate is sourced from PubChem (CID 58960444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).