methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane

C40H94O6 — CID 160588129

IUPACmethane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane
SMILESC.C.C.C.CC(C)CCCOC(C)C.CC(C)CCCOCCCOC(C)C.CC(C)CCCOCCCOCCCOC(C)C
InChIInChI=1S/C15H32O3.C12H26O2.C9H20O.4CH4/c1-14(2)8-5-9-16-10-6-11-17-12-7-13-18-15(3)4;1-11(2)7-5-8-13-9-6-10-14-12(3)4;1-8(2)6-5-7-10-9(3)4;;;;/h14-15H,5-13H2,1-4H3;11-12H,5-10H2,1-4H3;8-9H,5-7H2,1-4H3;4*1H4
InChIKeyRCQPVFJENKEJSA-UHFFFAOYSA-N
MW671.19 g/mol
LogP12.31
Rot. Bonds27

About methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane

methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane (PubChem CID 160588129) has the molecular formula C40H94O6 and a molecular weight of 671.19 g/mol. Its IUPAC name is methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane.

Molecular Properties

Compound Namemethane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane
PubChem CID160588129
Molecular FormulaC40H94O6
Molecular Weight671.19 g/mol
Exact Mass670.71
IUPAC Namemethane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane
SMILESC.C.C.C.CC(C)CCCOC(C)C.CC(C)CCCOCCCOC(C)C.CC(C)CCCOCCCOCCCOC(C)C
InChIInChI=1S/C15H32O3.C12H26O2.C9H20O.4CH4/c1-14(2)8-5-9-16-10-6-11-17-12-7-13-18-15(3)4;1-11(2)7-5-8-13-9-6-10-14-12(3)4;1-8(2)6-5-7-10-9(3)4;;;;/h14-15H,5-13H2,1-4H3;11-12H,5-10H2,1-4H3;8-9H,5-7H2,1-4H3;4*1H4
InChIKeyRCQPVFJENKEJSA-UHFFFAOYSA-N
XLogP12.31
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.19
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane?
The IUPAC name of methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane (CID 160588129) is methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane.
What is the SMILES notation for methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane?
The canonical SMILES for methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane is C.C.C.C.CC(C)CCCOC(C)C.CC(C)CCCOCCCOC(C)C.CC(C)CCCOCCCOCCCOC(C)C.
What is the InChIKey of methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane?
The InChIKey is RCQPVFJENKEJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3.C12H26O2.C9H20O.4CH4/c1-14(2)8-5-9-16-10-6-11-17-12-7-13-18-15(3)4;1-11(2)7-5-8-13-9-6-10-14-12(3)4;1-8(2)6-5-7-10-9(3)4;;;;/h14-15H,5-13H2,1-4H3;11-12H,5-10H2,1-4H3;8-9H,5-7H2,1-4H3;4*1H4.
What are the key properties of methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane?
methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane has a molecular weight of 671.19 g/mol, XLogP of 12.31, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methyl-1-propan-2-yloxypentane;4-methyl-1-(3-propan-2-yloxypropoxy)pentane;4-methyl-1-[3-(3-propan-2-yloxypropoxy)propoxy]pentane is sourced from PubChem (CID 160588129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).