1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione

C41H78O8 — CID 159668133

IUPAC1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione
SMILESCC(C)(C)CCCOCCC(=O)CC(=O)CCCCOCC(C)(C)C.CC(C)CCOCCCC(=O)CC(=O)CCCOCCC(C)(C)C
InChIInChI=1S/C21H40O4.C20H38O4/c1-20(2,3)12-9-14-24-15-11-19(23)16-18(22)10-7-8-13-25-17-21(4,5)6;1-17(2)10-14-23-12-6-8-18(21)16-19(22)9-7-13-24-15-11-20(3,4)5/h7-17H2,1-6H3;17H,6-16H2,1-5H3
InChIKeyMTRFPPACFHAKJH-UHFFFAOYSA-N
MW699.07 g/mol
LogP9.57
Rot. Bonds29

About 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione

1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione (PubChem CID 159668133) has the molecular formula C41H78O8 and a molecular weight of 699.07 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione
PubChem CID159668133
Molecular FormulaC41H78O8
Molecular Weight699.07 g/mol
Exact Mass698.57
IUPAC Name1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione
SMILESCC(C)(C)CCCOCCC(=O)CC(=O)CCCCOCC(C)(C)C.CC(C)CCOCCCC(=O)CC(=O)CCCOCCC(C)(C)C
InChIInChI=1S/C21H40O4.C20H38O4/c1-20(2,3)12-9-14-24-15-11-19(23)16-18(22)10-7-8-13-25-17-21(4,5)6;1-17(2)10-14-23-12-6-8-18(21)16-19(22)9-7-13-24-15-11-20(3,4)5/h7-17H2,1-6H3;17H,6-16H2,1-5H3
InChIKeyMTRFPPACFHAKJH-UHFFFAOYSA-N
XLogP9.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 161487633
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
1-(3-methylbutoxy)heptan-4-one
CID 61484387
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
1-[3-(2,2-dimethylpropoxy)propoxy]-4,4-dimethylpentane
CID 131972641
5,5,6-trimethyl-1-(3-methylbutoxy)heptan-4-one
CID 161336615
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
1-[2-[3-(2,2-dimethylpropoxy)propoxy]ethoxy]-3,3-dimethylbutane
CID 176614157
1-[2-(2,2-dimethylpropoxy)ethoxy]-6-(methylamino)hexan-3-one
CID 159676352

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione?
The IUPAC name of 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione (CID 159668133) is 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione is CC(C)(C)CCCOCCC(=O)CC(=O)CCCCOCC(C)(C)C.CC(C)CCOCCCC(=O)CC(=O)CCCOCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione?
The InChIKey is MTRFPPACFHAKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.C20H38O4/c1-20(2,3)12-9-14-24-15-11-19(23)16-18(22)10-7-8-13-25-17-21(4,5)6;1-17(2)10-14-23-12-6-8-18(21)16-19(22)9-7-13-24-15-11-20(3,4)5/h7-17H2,1-6H3;17H,6-16H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione?
1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione has a molecular weight of 699.07 g/mol, XLogP of 9.57, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione is sourced from PubChem (CID 159668133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).