6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate

C16H28O5-2 — CID 140886143

IUPAC6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
SMILESCC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeySDMBRCRVFFHJKR-UHFFFAOYSA-L
MW300.40 g/mol
LogP0.90
Rot. Bonds12

About 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate

6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate (PubChem CID 140886143) has the molecular formula C16H28O5-2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate.

Molecular Properties

Compound Name6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
PubChem CID140886143
Molecular FormulaC16H28O5-2
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
SMILESCC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/p-2
InChIKeySDMBRCRVFFHJKR-UHFFFAOYSA-L
XLogP0.90
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
CID 87462596
copper(1+);2,2-dimethylheptanoate
CID 159491834
6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate
CID 167615022
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]hexanoic acid
CID 106714396
2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
CID 139977315
silver 2,2-dimethylpentanoate
CID 121375132
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
CID 14801299

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate?
The IUPAC name of 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate (CID 140886143) is 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate.
What is the SMILES notation for 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate?
The canonical SMILES for 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate is CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate?
The InChIKey is SDMBRCRVFFHJKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate?
6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate has a molecular weight of 300.40 g/mol, XLogP of 0.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate is sourced from PubChem (CID 140886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).