methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate

C15H30O2 — CID 88529536

IUPACmethyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate
SMILESCCC(C)(C)CC(CC(=O)OC)C(C)(C)CC
InChIInChI=1S/C15H30O2/c1-8-14(3,4)11-12(10-13(16)17-7)15(5,6)9-2/h12H,8-11H2,1-7H3
InChIKeyWQUWXWNMKWADTM-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.43
Rot. Bonds7

About methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate

methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate (PubChem CID 88529536) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate
PubChem CID88529536
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namemethyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate
SMILESCCC(C)(C)CC(CC(=O)OC)C(C)(C)CC
InChIInChI=1S/C15H30O2/c1-8-14(3,4)11-12(10-13(16)17-7)15(5,6)9-2/h12H,8-11H2,1-7H3
InChIKeyWQUWXWNMKWADTM-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
CID 106676539
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
CID 10691777
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
[4,4-dimethyl-2-(2-methylbutan-2-yl)hexyl]-dimethyl-trimethylsilyloxysilane
CID 123839299
azane;methyl 5,5-dimethylheptanoate
CID 174428113
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
decyl 3-(2-methylbutan-2-yl)dodecanoate
CID 169107537
4,4-dimethyl-2-(2-methylbutan-2-yl)-N-oxohexanamide
CID 167255818

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate?
The IUPAC name of methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate (CID 88529536) is methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate.
What is the SMILES notation for methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate?
The canonical SMILES for methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate is CCC(C)(C)CC(CC(=O)OC)C(C)(C)CC.
What is the InChIKey of methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate?
The InChIKey is WQUWXWNMKWADTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-8-14(3,4)11-12(10-13(16)17-7)15(5,6)9-2/h12H,8-11H2,1-7H3.
What are the key properties of methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate?
methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate has a molecular weight of 242.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate is sourced from PubChem (CID 88529536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).