tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate

C12H20O3 — CID 101239216

IUPACtert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
SMILESC=C(C)C(=C)C[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8(2)9(3)7-10(13)11(14)15-12(4,5)6/h10,13H,1,3,7H2,2,4-6H3/t10-/m1/s1
InChIKeyANGQPRYOJPEKCS-SNVBAGLBSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate

tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate (PubChem CID 101239216) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
PubChem CID101239216
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
SMILESC=C(C)C(=C)C[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8(2)9(3)7-10(13)11(14)15-12(4,5)6/h10,13H,1,3,7H2,2,4-6H3/t10-/m1/s1
InChIKeyANGQPRYOJPEKCS-SNVBAGLBSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 4-(2-aminophenyl)-2-hydroxypent-4-enoate
CID 132917640
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
tert-butyl 2-(2-methylprop-2-enoxy)propanoate
CID 166848387
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
tert-butyl 2-formamido-4-methylpent-4-enoate
CID 10353162
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate (CID 101239216) is tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate is C=C(C)C(=C)C[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate?
The InChIKey is ANGQPRYOJPEKCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)9(3)7-10(13)11(14)15-12(4,5)6/h10,13H,1,3,7H2,2,4-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate?
tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate is sourced from PubChem (CID 101239216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).