3-methyl-1-[tris(3-methyldecoxy)methoxy]decane

C45H92O4 — CID 54022108

IUPAC3-methyl-1-[tris(3-methyldecoxy)methoxy]decane
SMILESCCCCCCCC(C)CCOC(OCCC(C)CCCCCCC)(OCCC(C)CCCCCCC)OCCC(C)CCCCCCC
InChIInChI=1S/C45H92O4/c1-9-13-17-21-25-29-41(5)33-37-46-45(47-38-34-42(6)30-26-22-18-14-10-2,48-39-35-43(7)31-27-23-19-15-11-3)49-40-36-44(8)32-28-24-20-16-12-4/h41-44H,9-40H2,1-8H3
InChIKeyKZQKMFXUOAWORA-UHFFFAOYSA-N
MW697.23 g/mol
LogP15.21
Rot. Bonds40

About 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane

3-methyl-1-[tris(3-methyldecoxy)methoxy]decane (PubChem CID 54022108) has the molecular formula C45H92O4 and a molecular weight of 697.23 g/mol. Its IUPAC name is 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane.

Molecular Properties

Compound Name3-methyl-1-[tris(3-methyldecoxy)methoxy]decane
PubChem CID54022108
Molecular FormulaC45H92O4
Molecular Weight697.23 g/mol
Exact Mass696.70
IUPAC Name3-methyl-1-[tris(3-methyldecoxy)methoxy]decane
SMILESCCCCCCCC(C)CCOC(OCCC(C)CCCCCCC)(OCCC(C)CCCCCCC)OCCC(C)CCCCCCC
InChIInChI=1S/C45H92O4/c1-9-13-17-21-25-29-41(5)33-37-46-45(47-38-34-42(6)30-26-22-18-14-10-2,48-39-35-43(7)31-27-23-19-15-11-3)49-40-36-44(8)32-28-24-20-16-12-4/h41-44H,9-40H2,1-8H3
InChIKeyKZQKMFXUOAWORA-UHFFFAOYSA-N
XLogP15.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.23
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Bis-Propylheptyl Carbonate
CID 87573553
3,3'-(Methylenebis(oxymethylene))bisheptane
CID 89612
Isotridecane, 1,1'-[(methylheptylidene)bis(oxy)]bis-
CID 172000
Isodecane, (methylidynetris(oxy))tris-
CID 117936
Undecane, 1,1-diethoxy-2-methyl-
CID 106788
Diisotridecyl peroxydicarbonate
CID 22394993
Carbonic acid, 2-ethylhexyl octadecyl ester
CID 59502822
Carbonic acid, dodecyl 2-ethylhexyl ester
CID 91693128
Carbonic acid, 2-ethylhexyl tetradecyl ester
CID 91693130
Carbonic acid, 2-ethylhexyl hexadecyl ester
CID 91693165
1-Methoxy-2,28-dimethyltriacontane
CID 86172840
2-(Diethoxymethyl)-1,1-diethoxynonane
CID 13660604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane?
The IUPAC name of 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane (CID 54022108) is 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane.
What is the SMILES notation for 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane?
The canonical SMILES for 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane is CCCCCCCC(C)CCOC(OCCC(C)CCCCCCC)(OCCC(C)CCCCCCC)OCCC(C)CCCCCCC.
What is the InChIKey of 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane?
The InChIKey is KZQKMFXUOAWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92O4/c1-9-13-17-21-25-29-41(5)33-37-46-45(47-38-34-42(6)30-26-22-18-14-10-2,48-39-35-43(7)31-27-23-19-15-11-3)49-40-36-44(8)32-28-24-20-16-12-4/h41-44H,9-40H2,1-8H3.
What are the key properties of 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane?
3-methyl-1-[tris(3-methyldecoxy)methoxy]decane has a molecular weight of 697.23 g/mol, XLogP of 15.21, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[tris(3-methyldecoxy)methoxy]decane is sourced from PubChem (CID 54022108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).