propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate

C14H22O3 — CID 11230155

IUPACpropan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate
SMILESC=CC[C@@H](C(=O)C(=O)OC(C)C)C(C)(C)C=C
InChIInChI=1S/C14H22O3/c1-7-9-11(14(5,6)8-2)12(15)13(16)17-10(3)4/h7-8,10-11H,1-2,9H2,3-6H3/t11-/m0/s1
InChIKeyFSVVNJQZIWTJPE-NSHDSACASA-N
MW238.33 g/mol
LogP2.91
Rot. Bonds7

About propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate

propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate (PubChem CID 11230155) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate
PubChem CID11230155
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepropan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate
SMILESC=CC[C@@H](C(=O)C(=O)OC(C)C)C(C)(C)C=C
InChIInChI=1S/C14H22O3/c1-7-9-11(14(5,6)8-2)12(15)13(16)17-10(3)4/h7-8,10-11H,1-2,9H2,3-6H3/t11-/m0/s1
InChIKeyFSVVNJQZIWTJPE-NSHDSACASA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Ethyl 3-tert-butylhex-5-enoate
CID 13618228
Cyclopropanecarboxylic acid, 3-ethenyl-2,2-dimethyl-, ethyl ester
CID 565177
[2-Oxo-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] 2-methylbutanoate
CID 156267740
propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate
CID 11183034
propan-2-yl (3S)-3,4,4-trimethyl-2-oxohex-5-enoate
CID 12994997
Propan-2-yl 3-methyl-2-oxohex-5-enoate
CID 16681162
propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate
CID 25229026
propan-2-yl (3S,4R)-3,4-dimethyl-2-oxohex-5-enoate
CID 49858239
Propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate
CID 72951949
Methyl 3,4,4-trimethyl-2-oxohex-5-enoate
CID 85820129
Propan-2-yl 4-ethenyl-3-methyl-2-oxoheptanoate
CID 85820134

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate?
The IUPAC name of propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate (CID 11230155) is propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate.
What is the SMILES notation for propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate?
The canonical SMILES for propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate is C=CC[C@@H](C(=O)C(=O)OC(C)C)C(C)(C)C=C.
What is the InChIKey of propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate?
The InChIKey is FSVVNJQZIWTJPE-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O3/c1-7-9-11(14(5,6)8-2)12(15)13(16)17-10(3)4/h7-8,10-11H,1-2,9H2,3-6H3/t11-/m0/s1.
What are the key properties of propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate?
propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate is sourced from PubChem (CID 11230155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).