2-methylnonan-4-yl 2,2-dimethylpropanoate

C15H30O2 — CID 140617078

IUPAC2-methylnonan-4-yl 2,2-dimethylpropanoate
SMILESCCCCCC(CC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-7-8-9-10-13(11-12(2)3)17-14(16)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMQJCGCHAVFJLPC-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds7

About 2-methylnonan-4-yl 2,2-dimethylpropanoate

2-methylnonan-4-yl 2,2-dimethylpropanoate (PubChem CID 140617078) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 2-methylnonan-4-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-methylnonan-4-yl 2,2-dimethylpropanoate
PubChem CID140617078
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name2-methylnonan-4-yl 2,2-dimethylpropanoate
SMILESCCCCCC(CC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-7-8-9-10-13(11-12(2)3)17-14(16)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMQJCGCHAVFJLPC-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
CID 157301449
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
5-[(2R)-2-amino-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
CID 89199768
4-methoxy-2-methyltridecane
CID 150137637
2-methyltridecan-4-yl dihydrogen phosphite
CID 154375180
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-(2-methylnonan-4-yloxy)ethanol
CID 142712556

Frequently Asked Questions

What is the IUPAC name of 2-methylnonan-4-yl 2,2-dimethylpropanoate?
The IUPAC name of 2-methylnonan-4-yl 2,2-dimethylpropanoate (CID 140617078) is 2-methylnonan-4-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-methylnonan-4-yl 2,2-dimethylpropanoate?
The canonical SMILES for 2-methylnonan-4-yl 2,2-dimethylpropanoate is CCCCCC(CC(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 2-methylnonan-4-yl 2,2-dimethylpropanoate?
The InChIKey is MQJCGCHAVFJLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-7-8-9-10-13(11-12(2)3)17-14(16)15(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-methylnonan-4-yl 2,2-dimethylpropanoate?
2-methylnonan-4-yl 2,2-dimethylpropanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonan-4-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 140617078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).