methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate

C23H44O6 — CID 21303575

IUPACmethyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
SMILESCOC(=O)CC(C)(C)CCCCOCCCOCCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C23H44O6/c1-22(2,18-20(24)26-5)12-7-9-14-28-16-11-17-29-15-10-8-13-23(3,4)19-21(25)27-6/h7-19H2,1-6H3
InChIKeyDEKDPXVUTRXWEZ-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.93
Rot. Bonds18

About methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate

methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate (PubChem CID 21303575) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
PubChem CID21303575
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Namemethyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
SMILESCOC(=O)CC(C)(C)CCCCOCCCOCCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C23H44O6/c1-22(2,18-20(24)26-5)12-7-9-14-28-16-11-17-29-15-10-8-13-23(3,4)19-21(25)27-6/h7-19H2,1-6H3
InChIKeyDEKDPXVUTRXWEZ-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate with MolForge

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Related Compounds

methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
8-methoxy-4,4-dimethyloctan-2-one
CID 21344820
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-(10,10,10-trifluorodecoxy)propanoate
CID 151180668
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate?
The IUPAC name of methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate (CID 21303575) is methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate.
What is the SMILES notation for methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate?
The canonical SMILES for methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate is COC(=O)CC(C)(C)CCCCOCCCOCCCCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate?
The InChIKey is DEKDPXVUTRXWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-22(2,18-20(24)26-5)12-7-9-14-28-16-11-17-29-15-10-8-13-23(3,4)19-21(25)27-6/h7-19H2,1-6H3.
What are the key properties of methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate?
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate has a molecular weight of 416.60 g/mol, XLogP of 4.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate is sourced from PubChem (CID 21303575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).