5-methylhexyl 2,2-dimethylpropanoate

C12H24O2 — CID 88620729

IUPAC5-methylhexyl 2,2-dimethylpropanoate
SMILESCC(C)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)8-6-7-9-14-11(13)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyFSHMXKKRMLUPGL-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds5

About 5-methylhexyl 2,2-dimethylpropanoate

5-methylhexyl 2,2-dimethylpropanoate (PubChem CID 88620729) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 5-methylhexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-methylhexyl 2,2-dimethylpropanoate
PubChem CID88620729
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name5-methylhexyl 2,2-dimethylpropanoate
SMILESCC(C)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)8-6-7-9-14-11(13)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyFSHMXKKRMLUPGL-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
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

5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
CID 175047806
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
heptadecyl 2,2-dimethylpropanoate
CID 568514
16-methylheptadecyl carbamate
CID 175072884

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl 2,2-dimethylpropanoate?
The IUPAC name of 5-methylhexyl 2,2-dimethylpropanoate (CID 88620729) is 5-methylhexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-methylhexyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-methylhexyl 2,2-dimethylpropanoate is CC(C)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of 5-methylhexyl 2,2-dimethylpropanoate?
The InChIKey is FSHMXKKRMLUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)8-6-7-9-14-11(13)12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 5-methylhexyl 2,2-dimethylpropanoate?
5-methylhexyl 2,2-dimethylpropanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).