2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate

C26H46O7 — CID 118372687

IUPAC2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate
SMILESCC(=O)C(C)CCCCC(C)C(=O)OCCOCCOC(=O)C(C)CCCCC(C)C(C)=O
InChIInChI=1S/C26H46O7/c1-19(23(5)27)11-7-9-13-21(3)25(29)32-17-15-31-16-18-33-26(30)22(4)14-10-8-12-20(2)24(6)28/h19-22H,7-18H2,1-6H3
InChIKeyXCFCVQZLDYDLME-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.93
Rot. Bonds20

About 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate

2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate (PubChem CID 118372687) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate.

Molecular Properties

Compound Name2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate
PubChem CID118372687
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate
SMILESCC(=O)C(C)CCCCC(C)C(=O)OCCOCCOC(=O)C(C)CCCCC(C)C(C)=O
InChIInChI=1S/C26H46O7/c1-19(23(5)27)11-7-9-13-21(3)25(29)32-17-15-31-16-18-33-26(30)22(4)14-10-8-12-20(2)24(6)28/h19-22H,7-18H2,1-6H3
InChIKeyXCFCVQZLDYDLME-UHFFFAOYSA-N
XLogP4.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-dimethyl-5-oxohexanoyl)oxyethoxy]ethyl 2,4-dimethyl-5-oxohexanoate
CID 118372663
2-(3-methoxypropoxy)ethyl 6-amino-2-methylheptanoate
CID 103178676
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
(3R)-3-methyloctan-2-one
CID 158725350
propyl 2-methylhexanoate
CID 15464658
(3S)-7-chloro-3-methylheptan-2-one
CID 141061105
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-methyltridecan-2-one
CID 58341645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate?
The IUPAC name of 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate (CID 118372687) is 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate.
What is the SMILES notation for 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate?
The canonical SMILES for 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate is CC(=O)C(C)CCCCC(C)C(=O)OCCOCCOC(=O)C(C)CCCCC(C)C(C)=O.
What is the InChIKey of 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate?
The InChIKey is XCFCVQZLDYDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7/c1-19(23(5)27)11-7-9-13-21(3)25(29)32-17-15-31-16-18-33-26(30)22(4)14-10-8-12-20(2)24(6)28/h19-22H,7-18H2,1-6H3.
What are the key properties of 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate?
2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate has a molecular weight of 470.65 g/mol, XLogP of 4.93, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,7-dimethyl-8-oxononanoyl)oxyethoxy]ethyl 2,7-dimethyl-8-oxononanoate is sourced from PubChem (CID 118372687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).