2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane

C31H74O4 — CID 157236499

IUPAC2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
SMILESC.C.C.CC(C)CCCCCC(C)C.CC(C)OCCCOC(C)C.CC(C)OCCOC(C)C
InChIInChI=1S/C11H24.C9H20O2.C8H18O2.3CH4/c1-10(2)8-6-5-7-9-11(3)4;1-8(2)10-6-5-7-11-9(3)4;1-7(2)9-5-6-10-8(3)4;;;/h10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;3*1H4
InChIKeyAURUHHCUWZYBOW-UHFFFAOYSA-N
MW510.93 g/mol
LogP10.22
Rot. Bonds17

About 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane

2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane (PubChem CID 157236499) has the molecular formula C31H74O4 and a molecular weight of 510.93 g/mol. Its IUPAC name is 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane.

Molecular Properties

Compound Name2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
PubChem CID157236499
Molecular FormulaC31H74O4
Molecular Weight510.93 g/mol
Exact Mass510.56
IUPAC Name2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
SMILESC.C.C.CC(C)CCCCCC(C)C.CC(C)OCCCOC(C)C.CC(C)OCCOC(C)C
InChIInChI=1S/C11H24.C9H20O2.C8H18O2.3CH4/c1-10(2)8-6-5-7-9-11(3)4;1-8(2)10-6-5-7-11-9(3)4;1-7(2)9-5-6-10-8(3)4;;;/h10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;3*1H4
InChIKeyAURUHHCUWZYBOW-UHFFFAOYSA-N
XLogP10.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 157339053
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CID 10899702
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
1-(17-methyloctadecoxy)ethanol
CID 87458732
6-methyl-1,1-dioctoxyheptane
CID 171428766
8-methyl-N-(3-propan-2-yloxypropyl)nonanamide
CID 147959666
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
methane;1-propan-2-yloxybutane
CID 158518476
N-methyl-N-(3-methylbutyl)-7-propan-2-yloxyheptan-1-amine
CID 171725800
3-methyl-N-(3-propan-2-yloxypropyl)butan-1-amine
CID 28726639

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane?
The IUPAC name of 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane (CID 157236499) is 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane.
What is the SMILES notation for 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane?
The canonical SMILES for 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane is C.C.C.CC(C)CCCCCC(C)C.CC(C)OCCCOC(C)C.CC(C)OCCOC(C)C.
What is the InChIKey of 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane?
The InChIKey is AURUHHCUWZYBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C9H20O2.C8H18O2.3CH4/c1-10(2)8-6-5-7-9-11(3)4;1-8(2)10-6-5-7-11-9(3)4;1-7(2)9-5-6-10-8(3)4;;;/h10-11H,5-9H2,1-4H3;8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;3*1H4.
What are the key properties of 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane?
2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane has a molecular weight of 510.93 g/mol, XLogP of 10.22, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane is sourced from PubChem (CID 157236499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).