2-oxohex-5-enyl 2,4-dimethylpentanoate

C13H22O3 — CID 59942558

IUPAC2-oxohex-5-enyl 2,4-dimethylpentanoate
SMILESC=CCCC(=O)COC(=O)C(C)CC(C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-12(14)9-16-13(15)11(4)8-10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyVRCNUPZYIPIZDL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds8

About 2-oxohex-5-enyl 2,4-dimethylpentanoate

2-oxohex-5-enyl 2,4-dimethylpentanoate (PubChem CID 59942558) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-oxohex-5-enyl 2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-oxohex-5-enyl 2,4-dimethylpentanoate
PubChem CID59942558
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-oxohex-5-enyl 2,4-dimethylpentanoate
SMILESC=CCCC(=O)COC(=O)C(C)CC(C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-12(14)9-16-13(15)11(4)8-10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyVRCNUPZYIPIZDL-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Ethyl 2-oxohex-5-enoate
CID 10920753
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester
CID 91694715
4-Pentenoic acid, 2-methyl-, pentyl ester
CID 91695092
Isobutyl 5-hexenoate
CID 90754354
3,7-Dimethyl-6-octenyl 2-oxopentanoate
CID 12965183
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

Frequently Asked Questions

What is the IUPAC name of 2-oxohex-5-enyl 2,4-dimethylpentanoate?
The IUPAC name of 2-oxohex-5-enyl 2,4-dimethylpentanoate (CID 59942558) is 2-oxohex-5-enyl 2,4-dimethylpentanoate.
What is the SMILES notation for 2-oxohex-5-enyl 2,4-dimethylpentanoate?
The canonical SMILES for 2-oxohex-5-enyl 2,4-dimethylpentanoate is C=CCCC(=O)COC(=O)C(C)CC(C)C.
What is the InChIKey of 2-oxohex-5-enyl 2,4-dimethylpentanoate?
The InChIKey is VRCNUPZYIPIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-7-12(14)9-16-13(15)11(4)8-10(2)3/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 2-oxohex-5-enyl 2,4-dimethylpentanoate?
2-oxohex-5-enyl 2,4-dimethylpentanoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-5-enyl 2,4-dimethylpentanoate is sourced from PubChem (CID 59942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).