ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

C15H26O5 — CID 15484488

IUPACditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C/CO)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-14(2,3)19-12(17)11(9-7-8-10-16)13(18)20-15(4,5)6/h7-8,11,16H,9-10H2,1-6H3/b8-7+
InChIKeyAXZVXYWPGKMXEK-BQYQJAHWSA-N
MW286.37 g/mol
LogP2.22
Rot. Bonds5

About ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 15484488) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID15484488
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C/C=C/CO)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-14(2,3)19-12(17)11(9-7-8-10-16)13(18)20-15(4,5)6/h7-8,11,16H,9-10H2,1-6H3/b8-7+
InChIKeyAXZVXYWPGKMXEK-BQYQJAHWSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dendrodolide G
CID 139585365
Dendrodolide F
CID 139587617
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
4-Hexenoic acid, 3-hydroxy-2-methyl-, methyl ester, (R*,R*)-
CID 5368117
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559
diethyl 2-[(E)-hex-2-enyl]propanedioate
CID 10999194
(E)-Diethyl 2-(4-Hydroxybut-2-En-1-Yl)Malonate
CID 11096415
dimethyl 2-[(2E)-4-hydroxy-2-butenyl]malonate
CID 12907890
diethyl 2-[(2E)-5-oxo-2-hexenyl]malonate
CID 24972236
diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate
CID 53231104
dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 101790788

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 15484488) is ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is CC(C)(C)OC(=O)C(C/C=C/CO)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is AXZVXYWPGKMXEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H26O5/c1-14(2,3)19-12(17)11(9-7-8-10-16)13(18)20-15(4,5)6/h7-8,11,16H,9-10H2,1-6H3/b8-7+.
What are the key properties of ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 15484488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).