2,5-dimethyl-3,3-bis(pentoxymethyl)hexane

C20H42O2 — CID 22372591

IUPAC2,5-dimethyl-3,3-bis(pentoxymethyl)hexane
SMILESCCCCCOCC(COCCCCC)(CC(C)C)C(C)C
InChIInChI=1S/C20H42O2/c1-7-9-11-13-21-16-20(19(5)6,15-18(3)4)17-22-14-12-10-8-2/h18-19H,7-17H2,1-6H3
InChIKeySZFMOCZUHVVDAK-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.09
Rot. Bonds15

About 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane

2,5-dimethyl-3,3-bis(pentoxymethyl)hexane (PubChem CID 22372591) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane.

Molecular Properties

Compound Name2,5-dimethyl-3,3-bis(pentoxymethyl)hexane
PubChem CID22372591
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name2,5-dimethyl-3,3-bis(pentoxymethyl)hexane
SMILESCCCCCOCC(COCCCCC)(CC(C)C)C(C)C
InChIInChI=1S/C20H42O2/c1-7-9-11-13-21-16-20(19(5)6,15-18(3)4)17-22-14-12-10-8-2/h18-19H,7-17H2,1-6H3
InChIKeySZFMOCZUHVVDAK-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isobutyl-2-isopropyl-1,3-dimethoxypropane
CID 11138158
Bis(3,5,5-trimethyl-1-hexyl) ether
CID 57048725
2,2,4-Trimethyl-1,3-bis(2-methylpropoxy)pentane
CID 6850793
3,3-Bis(ethoxymethyl)-2,4-dimethylpentane
CID 17820512
3-Ethyl-1-methoxy-2-(methoxymethyl)-3,4-dimethylpentane
CID 18619128
3,3-Bis(methoxymethyl)hexane
CID 18737377
1-Pentoxy-2,2-bis(pentoxymethyl)butane
CID 20804872
3-Ethyl-3-[[2-ethyl-2-(methoxymethyl)butoxy]methyl]pentane
CID 20826081
3,3-Bis(methoxymethyl)-2,4-dimethylpentane
CID 21623106
4,4-Bis(butoxymethyl)-2,6-dimethylheptane
CID 22020667
4,4-Bis(ethoxymethyl)-2,6-dimethylheptane
CID 22020668
3,3-bis(methoxymethyl)-2,4-dimethylHexane
CID 22020692

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane?
The IUPAC name of 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane (CID 22372591) is 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane.
What is the SMILES notation for 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane?
The canonical SMILES for 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane is CCCCCOCC(COCCCCC)(CC(C)C)C(C)C.
What is the InChIKey of 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane?
The InChIKey is SZFMOCZUHVVDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-7-9-11-13-21-16-20(19(5)6,15-18(3)4)17-22-14-12-10-8-2/h18-19H,7-17H2,1-6H3.
What are the key properties of 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane?
2,5-dimethyl-3,3-bis(pentoxymethyl)hexane has a molecular weight of 314.55 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,3-bis(pentoxymethyl)hexane is sourced from PubChem (CID 22372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).