2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane

C46H94O7 — CID 175166358

IUPAC2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane
SMILESCCCCCCCCCCCCC(OCCCC)(OCCCC)C(OC)OC(OC)C(CCCCCCCCCCCC)(OCCCC)OCCCC
InChIInChI=1S/C46H94O7/c1-9-15-21-23-25-27-29-31-33-35-37-45(49-39-17-11-3,50-40-18-12-4)43(47-7)53-44(48-8)46(51-41-19-13-5,52-42-20-14-6)38-36-34-32-30-28-26-24-22-16-10-2/h43-44H,9-42H2,1-8H3
InChIKeySEPMQFKQOWACEP-UHFFFAOYSA-N
MW759.25 g/mol
LogP14.23
Rot. Bonds44

About 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane

2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane (PubChem CID 175166358) has the molecular formula C46H94O7 and a molecular weight of 759.25 g/mol. Its IUPAC name is 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane.

Molecular Properties

Compound Name2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane
PubChem CID175166358
Molecular FormulaC46H94O7
Molecular Weight759.25 g/mol
Exact Mass758.70
IUPAC Name2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane
SMILESCCCCCCCCCCCCC(OCCCC)(OCCCC)C(OC)OC(OC)C(CCCCCCCCCCCC)(OCCCC)OCCCC
InChIInChI=1S/C46H94O7/c1-9-15-21-23-25-27-29-31-33-35-37-45(49-39-17-11-3,50-40-18-12-4)43(47-7)53-44(48-8)46(51-41-19-13-5,52-42-20-14-6)38-36-34-32-30-28-26-24-22-16-10-2/h43-44H,9-42H2,1-8H3
InChIKeySEPMQFKQOWACEP-UHFFFAOYSA-N
XLogP14.23
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.25
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1,1-dimethoxy-2-methylheptan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane?
The IUPAC name of 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane (CID 175166358) is 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane.
What is the SMILES notation for 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane?
The canonical SMILES for 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane is CCCCCCCCCCCCC(OCCCC)(OCCCC)C(OC)OC(OC)C(CCCCCCCCCCCC)(OCCCC)OCCCC.
What is the InChIKey of 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane?
The InChIKey is SEPMQFKQOWACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94O7/c1-9-15-21-23-25-27-29-31-33-35-37-45(49-39-17-11-3,50-40-18-12-4)43(47-7)53-44(48-8)46(51-41-19-13-5,52-42-20-14-6)38-36-34-32-30-28-26-24-22-16-10-2/h43-44H,9-42H2,1-8H3.
What are the key properties of 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane?
2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane has a molecular weight of 759.25 g/mol, XLogP of 14.23, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane is sourced from PubChem (CID 175166358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).