(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate

C13H22O3 — CID 123553830

IUPAC(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OC(C(C)=O)C(C)C
InChIInChI=1S/C13H22O3/c1-7-8-13(5,6)12(15)16-11(9(2)3)10(4)14/h7,9,11H,1,8H2,2-6H3
InChIKeyNLNYMQQDXJXZPH-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds6

About (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate

(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate (PubChem CID 123553830) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate
PubChem CID123553830
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OC(C(C)=O)C(C)C
InChIInChI=1S/C13H22O3/c1-7-8-13(5,6)12(15)16-11(9(2)3)10(4)14/h7,9,11H,1,8H2,2-6H3
InChIKeyNLNYMQQDXJXZPH-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl 2,2-dimethyl-4-pentenoate
CID 129726395
4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester
CID 91694715
[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
[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
CID 134963867
Hex-5-en-3-yl 3,3-dimethylbutanoate
CID 13429789
(4-Methyl-3-oxopent-4-en-2-yl) 2-methylpent-4-enoate
CID 22722394

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate?
The IUPAC name of (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate (CID 123553830) is (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate.
What is the SMILES notation for (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate?
The canonical SMILES for (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate is C=CCC(C)(C)C(=O)OC(C(C)=O)C(C)C.
What is the InChIKey of (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate?
The InChIKey is NLNYMQQDXJXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-8-13(5,6)12(15)16-11(9(2)3)10(4)14/h7,9,11H,1,8H2,2-6H3.
What are the key properties of (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate?
(2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate is sourced from PubChem (CID 123553830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).