3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane

C23H48O2 — CID 87840355

IUPAC3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane
SMILESCC(CCOCCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H48O2/c1-20(18-22(3,4)5)12-16-24-14-10-9-11-15-25-17-13-21(2)19-23(6,7)8/h20-21H,9-19H2,1-8H3
InChIKeyLTLCFRCPDPNMKC-UHFFFAOYSA-N
MW356.64 g/mol
LogP7.11
Rot. Bonds14

About 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane

3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane (PubChem CID 87840355) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane
PubChem CID87840355
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane
SMILESCC(CCOCCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H48O2/c1-20(18-22(3,4)5)12-16-24-14-10-9-11-15-25-17-13-21(2)19-23(6,7)8/h20-21H,9-19H2,1-8H3
InChIKeyLTLCFRCPDPNMKC-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 57.11
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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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane?
The IUPAC name of 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane (CID 87840355) is 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane?
The canonical SMILES for 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane is CC(CCOCCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane?
The InChIKey is LTLCFRCPDPNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2/c1-20(18-22(3,4)5)12-16-24-14-10-9-11-15-25-17-13-21(2)19-23(6,7)8/h20-21H,9-19H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane?
3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane has a molecular weight of 356.64 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-[5-(3,5,5-trimethylhexoxy)pentoxy]hexane is sourced from PubChem (CID 87840355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).