3-methyldecan-2-yl 2,2-dimethylpropanoate

C16H32O2 — CID 118141002

IUPAC3-methyldecan-2-yl 2,2-dimethylpropanoate
SMILESCCCCCCCC(C)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-7-8-9-10-11-12-13(2)14(3)18-15(17)16(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyWIPSUCSKBMFLRF-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds8

About 3-methyldecan-2-yl 2,2-dimethylpropanoate

3-methyldecan-2-yl 2,2-dimethylpropanoate (PubChem CID 118141002) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-methyldecan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-methyldecan-2-yl 2,2-dimethylpropanoate
PubChem CID118141002
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-methyldecan-2-yl 2,2-dimethylpropanoate
SMILESCCCCCCCC(C)C(C)OC(=O)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-7-8-9-10-11-12-13(2)14(3)18-15(17)16(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyWIPSUCSKBMFLRF-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
CID 10334101
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
3-methylheptan-2-yl acetate
CID 91461140
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
icosan-9-yl 2,2-dimethylpropanoate;pentyl acetate
CID 157301449
3-methyldecan-2-yl [(Z)-2,4,7,9-tetramethyldec-5-en-2-yl] carbonate
CID 155445154
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
[(2S,3S)-3,10-dimethylundecan-2-yl] propanoate
CID 11747242
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
11,12-dimethyloctacosane
CID 23345853

Frequently Asked Questions

What is the IUPAC name of 3-methyldecan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 3-methyldecan-2-yl 2,2-dimethylpropanoate (CID 118141002) is 3-methyldecan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-methyldecan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 3-methyldecan-2-yl 2,2-dimethylpropanoate is CCCCCCCC(C)C(C)OC(=O)C(C)(C)C.
What is the InChIKey of 3-methyldecan-2-yl 2,2-dimethylpropanoate?
The InChIKey is WIPSUCSKBMFLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-7-8-9-10-11-12-13(2)14(3)18-15(17)16(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 3-methyldecan-2-yl 2,2-dimethylpropanoate?
3-methyldecan-2-yl 2,2-dimethylpropanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldecan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 118141002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).