3-(2-ethylhexoxymethyl)hexacos-1-en-5-one

C35H68O2 — CID 88717902

IUPAC3-(2-ethylhexoxymethyl)hexacos-1-en-5-one
SMILESC=CC(COCC(CC)CCCC)CC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35(36)30-34(8-4)32-37-31-33(7-3)28-10-6-2/h8,33-34H,4-7,9-32H2,1-3H3
InChIKeyMQXTZERKQATFSO-UHFFFAOYSA-N
MW520.93 g/mol
LogP11.80
Rot. Bonds31

About 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one

3-(2-ethylhexoxymethyl)hexacos-1-en-5-one (PubChem CID 88717902) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one.

Molecular Properties

Compound Name3-(2-ethylhexoxymethyl)hexacos-1-en-5-one
PubChem CID88717902
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Name3-(2-ethylhexoxymethyl)hexacos-1-en-5-one
SMILESC=CC(COCC(CC)CCCC)CC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35(36)30-34(8-4)32-37-31-33(7-3)28-10-6-2/h8,33-34H,4-7,9-32H2,1-3H3
InChIKeyMQXTZERKQATFSO-UHFFFAOYSA-N
XLogP11.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
CID 76968327
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-(prop-2-enoxymethyl)heptane
CID 3530837
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
5-methyltridecan-7-one
CID 71413449
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one?
The IUPAC name of 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one (CID 88717902) is 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one.
What is the SMILES notation for 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one?
The canonical SMILES for 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one is C=CC(COCC(CC)CCCC)CC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one?
The InChIKey is MQXTZERKQATFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O2/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35(36)30-34(8-4)32-37-31-33(7-3)28-10-6-2/h8,33-34H,4-7,9-32H2,1-3H3.
What are the key properties of 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one?
3-(2-ethylhexoxymethyl)hexacos-1-en-5-one has a molecular weight of 520.93 g/mol, XLogP of 11.80, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxymethyl)hexacos-1-en-5-one is sourced from PubChem (CID 88717902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).