5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane

C28H58O2 — CID 151119437

IUPAC5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane
SMILESCCCCCCCCC(CC(CC)CCCC)C(CC(CC)CCCC)(OC)OC
InChIInChI=1S/C28H58O2/c1-8-13-16-17-18-19-22-27(23-25(11-4)20-14-9-2)28(29-6,30-7)24-26(12-5)21-15-10-3/h25-27H,8-24H2,1-7H3
InChIKeyMRWIZFDNEVZJII-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.56
Rot. Bonds22

About 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane

5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane (PubChem CID 151119437) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane.

Molecular Properties

Compound Name5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane
PubChem CID151119437
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Name5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane
SMILESCCCCCCCCC(CC(CC)CCCC)C(CC(CC)CCCC)(OC)OC
InChIInChI=1S/C28H58O2/c1-8-13-16-17-18-19-22-27(23-25(11-4)20-14-9-2)28(29-6,30-7)24-26(12-5)21-15-10-3/h25-27H,8-24H2,1-7H3
InChIKeyMRWIZFDNEVZJII-UHFFFAOYSA-N
XLogP9.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.56
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

5-ethyl-3-hexyl-2-methylnonan-2-amine
CID 3024221
9-ethyl-7-pentylhexadecane
CID 91283125
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CID 90975246
4-ethyl-2,2-dimethylundecane
CID 57148290
5,8,10-triethylpentadecane
CID 123791231
5-ethyl-7-methylhexadecane
CID 173452938
3-(trimethoxymethyl)undecane
CID 150552650
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane?
The IUPAC name of 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane (CID 151119437) is 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane.
What is the SMILES notation for 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane?
The canonical SMILES for 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane is CCCCCCCCC(CC(CC)CCCC)C(CC(CC)CCCC)(OC)OC.
What is the InChIKey of 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane?
The InChIKey is MRWIZFDNEVZJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O2/c1-8-13-16-17-18-19-22-27(23-25(11-4)20-14-9-2)28(29-6,30-7)24-26(12-5)21-15-10-3/h25-27H,8-24H2,1-7H3.
What are the key properties of 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane?
5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane has a molecular weight of 426.77 g/mol, XLogP of 9.56, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-(2-ethylhexyl)-7,7-dimethoxyhexadecane is sourced from PubChem (CID 151119437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).