7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane

C64H130O — CID 87500869

IUPAC7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane
SMILESCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C64H130O/c1-11-21-31-41-51-61(52-42-32-22-12-2,53-43-33-23-13-3)63(57-47-37-27-17-7,58-48-38-28-18-8)65-64(59-49-39-29-19-9,60-50-40-30-20-10)62(54-44-34-24-14-4,55-45-35-25-15-5)56-46-36-26-16-6/h11-60H2,1-10H3
InChIKeyJBAYJZOXRRNREV-UHFFFAOYSA-N
MW915.74 g/mol
LogP24.16
Rot. Bonds54

About 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane

7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane (PubChem CID 87500869) has the molecular formula C64H130O and a molecular weight of 915.74 g/mol. Its IUPAC name is 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane.

Molecular Properties

Compound Name7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane
PubChem CID87500869
Molecular FormulaC64H130O
Molecular Weight915.74 g/mol
Exact Mass915.01
IUPAC Name7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane
SMILESCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C64H130O/c1-11-21-31-41-51-61(52-42-32-22-12-2,53-43-33-23-13-3)63(57-47-37-27-17-7,58-48-38-28-18-8)65-64(59-49-39-29-19-9,60-50-40-30-20-10)62(54-44-34-24-14-4,55-45-35-25-15-5)56-46-36-26-16-6/h11-60H2,1-10H3
InChIKeyJBAYJZOXRRNREV-UHFFFAOYSA-N
XLogP24.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.74
LogP ≤ 524.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane?
The IUPAC name of 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane (CID 87500869) is 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane.
What is the SMILES notation for 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane?
The canonical SMILES for 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane is CCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane?
The InChIKey is JBAYJZOXRRNREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130O/c1-11-21-31-41-51-61(52-42-32-22-12-2,53-43-33-23-13-3)63(57-47-37-27-17-7,58-48-38-28-18-8)65-64(59-49-39-29-19-9,60-50-40-30-20-10)62(54-44-34-24-14-4,55-45-35-25-15-5)56-46-36-26-16-6/h11-60H2,1-10H3.
What are the key properties of 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane?
7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane has a molecular weight of 915.74 g/mol, XLogP of 24.16, 54 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8-trihexyl-8-(7,8,8-trihexyltetradecan-7-yloxy)tetradecane is sourced from PubChem (CID 87500869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).