propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate

C14H24O3 — CID 101126391

IUPACpropan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate
SMILESC=CC(C)(C)C(C(=O)C(=O)OC(C)C)C(C)C
InChIInChI=1S/C14H24O3/c1-8-14(6,7)11(9(2)3)12(15)13(16)17-10(4)5/h8-11H,1H2,2-7H3
InChIKeyQSKKTYWUINBEGH-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.99
Rot. Bonds6

About propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate

propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate (PubChem CID 101126391) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate
PubChem CID101126391
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namepropan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate
SMILESC=CC(C)(C)C(C(=O)C(=O)OC(C)C)C(C)C
InChIInChI=1S/C14H24O3/c1-8-14(6,7)11(9(2)3)12(15)13(16)17-10(4)5/h8-11H,1H2,2-7H3
InChIKeyQSKKTYWUINBEGH-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.99
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 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 3-tert-butylhex-5-enoate
CID 13618228
[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
[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
CID 134963867
ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
CID 10013430
ethyl (2S)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
CID 11820509

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate?
The IUPAC name of propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate (CID 101126391) is propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate.
What is the SMILES notation for propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate?
The canonical SMILES for propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate is C=CC(C)(C)C(C(=O)C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate?
The InChIKey is QSKKTYWUINBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-8-14(6,7)11(9(2)3)12(15)13(16)17-10(4)5/h8-11H,1H2,2-7H3.
What are the key properties of propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate?
propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate is sourced from PubChem (CID 101126391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).