2-methylpentanoyl 2,5-dimethylhexanoate

C14H26O3 — CID 174916837

IUPAC2-methylpentanoyl 2,5-dimethylhexanoate
SMILESCCCC(C)C(=O)OC(=O)C(C)CCC(C)C
InChIInChI=1S/C14H26O3/c1-6-7-11(4)13(15)17-14(16)12(5)9-8-10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyIWSYLDRYVFXYAZ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.56
Rot. Bonds7

About 2-methylpentanoyl 2,5-dimethylhexanoate

2-methylpentanoyl 2,5-dimethylhexanoate (PubChem CID 174916837) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-methylpentanoyl 2,5-dimethylhexanoate.

Molecular Properties

Compound Name2-methylpentanoyl 2,5-dimethylhexanoate
PubChem CID174916837
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name2-methylpentanoyl 2,5-dimethylhexanoate
SMILESCCCC(C)C(=O)OC(=O)C(C)CCC(C)C
InChIInChI=1S/C14H26O3/c1-6-7-11(4)13(15)17-14(16)12(5)9-8-10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyIWSYLDRYVFXYAZ-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(5-methyl-2-propylhexyl) 2,5-dimethylhexanedioate
CID 138680198
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
3-methylbutanoyl 2-methylpentaneperoxoate
CID 155389709
2-propylpentanoyl 2-propylpentanoate
CID 10923624
(4R)-4-methylheptan-3-one
CID 12696684
CID 159174397
CID 159174397
sodium;hydride;2-methylpentanoyl undecanoate
CID 174060534
ethyl 2-(6-methylheptan-2-ylamino)pentanoate
CID 83041097
ethoxycarbonyl 2,6-dimethylheptanoate
CID 169438954
propanoyl 2-methylhexanoate
CID 123237925
(2S)-N-ethoxy-2-methylpentanamide
CID 90228672
(6S)-4,6-dimethylnonan-5-one
CID 177467625

Frequently Asked Questions

What is the IUPAC name of 2-methylpentanoyl 2,5-dimethylhexanoate?
The IUPAC name of 2-methylpentanoyl 2,5-dimethylhexanoate (CID 174916837) is 2-methylpentanoyl 2,5-dimethylhexanoate.
What is the SMILES notation for 2-methylpentanoyl 2,5-dimethylhexanoate?
The canonical SMILES for 2-methylpentanoyl 2,5-dimethylhexanoate is CCCC(C)C(=O)OC(=O)C(C)CCC(C)C.
What is the InChIKey of 2-methylpentanoyl 2,5-dimethylhexanoate?
The InChIKey is IWSYLDRYVFXYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-11(4)13(15)17-14(16)12(5)9-8-10(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-methylpentanoyl 2,5-dimethylhexanoate?
2-methylpentanoyl 2,5-dimethylhexanoate has a molecular weight of 242.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentanoyl 2,5-dimethylhexanoate is sourced from PubChem (CID 174916837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).