3-(1-ethoxyethoxymethyl)henhectane

C106H214O2 — CID 172814053

IUPAC3-(1-ethoxyethoxymethyl)henhectane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)COC(C)OCC
InChIInChI=1S/C106H214O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-94-95-96-97-98-99-100-101-102-103-106(6-2)104-108-105(4)107-7-3/h105-106H,5-104H2,1-4H3
InChIKeySOQBRMKVXQINET-UHFFFAOYSA-N
MW1520.88 g/mol
LogP40.27
Rot. Bonds103

About 3-(1-ethoxyethoxymethyl)henhectane

3-(1-ethoxyethoxymethyl)henhectane (PubChem CID 172814053) has the molecular formula C106H214O2 and a molecular weight of 1520.88 g/mol. Its IUPAC name is 3-(1-ethoxyethoxymethyl)henhectane.

Molecular Properties

Compound Name3-(1-ethoxyethoxymethyl)henhectane
PubChem CID172814053
Molecular FormulaC106H214O2
Molecular Weight1520.88 g/mol
Exact Mass1519.66
IUPAC Name3-(1-ethoxyethoxymethyl)henhectane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)COC(C)OCC
InChIInChI=1S/C106H214O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-94-95-96-97-98-99-100-101-102-103-106(6-2)104-108-105(4)107-7-3/h105-106H,5-104H2,1-4H3
InChIKeySOQBRMKVXQINET-UHFFFAOYSA-N
XLogP40.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds103
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001520.88
LogP ≤ 540.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(1-ethoxyethoxymethyl)heptane
CID 173293823
9-(1-ethoxyethoxymethyl)nonadecane
CID 88960911
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
19-ethyl-15-methyltetratriacontane
CID 123150994
1-(2-hexyldecoxy)ethanol
CID 21270603
ethane;3-ethylundecane
CID 144815521

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethoxymethyl)henhectane?
The IUPAC name of 3-(1-ethoxyethoxymethyl)henhectane (CID 172814053) is 3-(1-ethoxyethoxymethyl)henhectane.
What is the SMILES notation for 3-(1-ethoxyethoxymethyl)henhectane?
The canonical SMILES for 3-(1-ethoxyethoxymethyl)henhectane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)COC(C)OCC.
What is the InChIKey of 3-(1-ethoxyethoxymethyl)henhectane?
The InChIKey is SOQBRMKVXQINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H214O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-94-95-96-97-98-99-100-101-102-103-106(6-2)104-108-105(4)107-7-3/h105-106H,5-104H2,1-4H3.
What are the key properties of 3-(1-ethoxyethoxymethyl)henhectane?
3-(1-ethoxyethoxymethyl)henhectane has a molecular weight of 1520.88 g/mol, XLogP of 40.27, 103 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethoxymethyl)henhectane is sourced from PubChem (CID 172814053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).