methyl 6,6-dimethylheptanoate

C10H20O2 — CID 20777196

IUPACmethyl 6,6-dimethylheptanoate
SMILESCOC(=O)CCCCC(C)(C)C
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-5-7-9(11)12-4/h5-8H2,1-4H3
InChIKeyICSRBZABGYFOPK-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds4

About methyl 6,6-dimethylheptanoate

methyl 6,6-dimethylheptanoate (PubChem CID 20777196) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl 6,6-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 6,6-dimethylheptanoate
PubChem CID20777196
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl 6,6-dimethylheptanoate
SMILESCOC(=O)CCCCC(C)(C)C
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-5-7-9(11)12-4/h5-8H2,1-4H3
InChIKeyICSRBZABGYFOPK-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
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

CID 162111833
CID 162111833
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
bromo 6,6-dimethylheptanoate
CID 174457902
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
amino 7,7-dimethyloctanoate
CID 156697995
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethylheptanoate?
The IUPAC name of methyl 6,6-dimethylheptanoate (CID 20777196) is methyl 6,6-dimethylheptanoate.
What is the SMILES notation for methyl 6,6-dimethylheptanoate?
The canonical SMILES for methyl 6,6-dimethylheptanoate is COC(=O)CCCCC(C)(C)C.
What is the InChIKey of methyl 6,6-dimethylheptanoate?
The InChIKey is ICSRBZABGYFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)8-6-5-7-9(11)12-4/h5-8H2,1-4H3.
What are the key properties of methyl 6,6-dimethylheptanoate?
methyl 6,6-dimethylheptanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethylheptanoate is sourced from PubChem (CID 20777196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).