7,7-dimethyloctanoate

C10H19O2- — CID 21225528

IUPAC7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyYPIFGDQKSSMYHQ-UHFFFAOYSA-M
MW171.26 g/mol
LogP1.73
Rot. Bonds5

About 7,7-dimethyloctanoate

7,7-dimethyloctanoate (PubChem CID 21225528) has the molecular formula C10H19O2- and a molecular weight of 171.26 g/mol. Its IUPAC name is 7,7-dimethyloctanoate.

Molecular Properties

Compound Name7,7-dimethyloctanoate
PubChem CID21225528
Molecular FormulaC10H19O2-
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1
InChIKeyYPIFGDQKSSMYHQ-UHFFFAOYSA-M
XLogP1.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.73
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

calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
CID 173015886
CID 173015886
7,7-dimethyloctanoate;niobium;borate
CID 175224154
bis(6,6-dimethylheptanoate);dimethyltin(2+)
CID 160545189
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
tridecanedioate
CID 6994474

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloctanoate?
The IUPAC name of 7,7-dimethyloctanoate (CID 21225528) is 7,7-dimethyloctanoate.
What is the SMILES notation for 7,7-dimethyloctanoate?
The canonical SMILES for 7,7-dimethyloctanoate is CC(C)(C)CCCCCC(=O)[O-].
What is the InChIKey of 7,7-dimethyloctanoate?
The InChIKey is YPIFGDQKSSMYHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 7,7-dimethyloctanoate?
7,7-dimethyloctanoate has a molecular weight of 171.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctanoate is sourced from PubChem (CID 21225528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).