1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate

C12H20O5 — CID 10562250

IUPAC1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
SMILESC=CCOC(=O)CC[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-5-8-16-10(14)7-6-9(13)11(15)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyXOQZKYQKVKGHGS-SECBINFHSA-N
MW244.29 g/mol
LogP1.20
Rot. Bonds6

About 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate

1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate (PubChem CID 10562250) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
PubChem CID10562250
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
SMILESC=CCOC(=O)CC[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-5-8-16-10(14)7-6-9(13)11(15)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyXOQZKYQKVKGHGS-SECBINFHSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate
CID 159287274
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
tert-butyl 4-[(2-amino-2-methylpropyl)amino]-2-hydroxybutanoate
CID 87126706
chloromethane;prop-2-enyl propanoate
CID 174815872
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
CID 59457034
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate (CID 10562250) is 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate is C=CCOC(=O)CC[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate?
The InChIKey is XOQZKYQKVKGHGS-SECBINFHSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8-16-10(14)7-6-9(13)11(15)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate?
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate is sourced from PubChem (CID 10562250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).