propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate

C13H22O4 — CID 122494016

IUPACpropan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@](C)(CC)CCC(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-6-11(14)17-13(5,7-2)9-8-12(15)16-10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m1/s1
InChIKeyGUODAKWQLFZVND-CYBMUJFWSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds7

About propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate

propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate (PubChem CID 122494016) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
PubChem CID122494016
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)O[C@](C)(CC)CCC(=O)OC(C)C
InChIInChI=1S/C13H22O4/c1-6-11(14)17-13(5,7-2)9-8-12(15)16-10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m1/s1
InChIKeyGUODAKWQLFZVND-CYBMUJFWSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylhexan-3-yl prop-2-enoate
CID 87498844
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
[2-methyl-2-[(2S)-2-methyl-2-prop-2-enoyloxybutoxy]butyl] prop-2-enoate
CID 118346070
5,8-dimethyldecan-5-yl prop-2-enoate
CID 175185909
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate
CID 58298925
3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate?
The IUPAC name of propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate (CID 122494016) is propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate.
What is the SMILES notation for propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate?
The canonical SMILES for propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate is C=CC(=O)O[C@](C)(CC)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate?
The InChIKey is GUODAKWQLFZVND-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-11(14)17-13(5,7-2)9-8-12(15)16-10(3)4/h6,10H,1,7-9H2,2-5H3/t13-/m1/s1.
What are the key properties of propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate?
propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 122494016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).