3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane

C64H130O7 — CID 175225409

IUPAC3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane
SMILESCCCCCCCCCCCCCC(OCCCCCCC)(OCCCCCCC)C(CC)OCOCOC(CC)C(CCCCCCCCCCCCC)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C64H130O7/c1-9-17-23-29-31-33-35-37-39-41-47-53-63(68-55-49-43-25-19-11-3,69-56-50-44-26-20-12-4)61(15-7)66-59-65-60-67-62(16-8)64(70-57-51-45-27-21-13-5,71-58-52-46-28-22-14-6)54-48-42-40-38-36-34-32-30-24-18-10-2/h61-62H,9-60H2,1-8H3
InChIKeyDJKOBPBJYGSRDK-UHFFFAOYSA-N
MW1011.74 g/mol
LogP21.25
Rot. Bonds62

About 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane

3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane (PubChem CID 175225409) has the molecular formula C64H130O7 and a molecular weight of 1011.74 g/mol. Its IUPAC name is 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane.

Molecular Properties

Compound Name3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane
PubChem CID175225409
Molecular FormulaC64H130O7
Molecular Weight1011.74 g/mol
Exact Mass1010.98
IUPAC Name3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane
SMILESCCCCCCCCCCCCCC(OCCCCCCC)(OCCCCCCC)C(CC)OCOCOC(CC)C(CCCCCCCCCCCCC)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C64H130O7/c1-9-17-23-29-31-33-35-37-39-41-47-53-63(68-55-49-43-25-19-11-3,69-56-50-44-26-20-12-4)61(15-7)66-59-65-60-67-62(16-8)64(70-57-51-45-27-21-13-5,71-58-52-46-28-22-14-6)54-48-42-40-38-36-34-32-30-24-18-10-2/h61-62H,9-60H2,1-8H3
InChIKeyDJKOBPBJYGSRDK-UHFFFAOYSA-N
XLogP21.25
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds62
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.74
LogP ≤ 521.25
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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CID 175226132
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CID 23119504
2,2-dibutoxy-1-(2,2-dibutoxy-1-methoxytetradecoxy)-1-methoxytetradecane
CID 175166358
10-decoxy-10-nonylnonadecane
CID 150430521
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088
1-(1-chloroethoxymethoxy)dodecane
CID 174404410
1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
CID 175173883
4,4-dipentoxytridecane
CID 150402661
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
1-decoxydecane-1,1-diamine
CID 87410137

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane?
The IUPAC name of 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane (CID 175225409) is 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane.
What is the SMILES notation for 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane?
The canonical SMILES for 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane is CCCCCCCCCCCCCC(OCCCCCCC)(OCCCCCCC)C(CC)OCOCOC(CC)C(CCCCCCCCCCCCC)(OCCCCCCC)OCCCCCCC.
What is the InChIKey of 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane?
The InChIKey is DJKOBPBJYGSRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130O7/c1-9-17-23-29-31-33-35-37-39-41-47-53-63(68-55-49-43-25-19-11-3,69-56-50-44-26-20-12-4)61(15-7)66-59-65-60-67-62(16-8)64(70-57-51-45-27-21-13-5,71-58-52-46-28-22-14-6)54-48-42-40-38-36-34-32-30-24-18-10-2/h61-62H,9-60H2,1-8H3.
What are the key properties of 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane?
3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane has a molecular weight of 1011.74 g/mol, XLogP of 21.25, 62 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diheptoxyheptadecan-3-yloxymethoxymethoxy)-4,4-diheptoxyheptadecane is sourced from PubChem (CID 175225409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).