4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene

C22H40O4S — CID 175848595

IUPAC4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)SC=C2OOC21
InChIInChI=1S/C22H40O4S/c1-5-9-11-18(7-3)13-23-16-22(21-20(15-27-22)25-26-21)17-24-14-19(8-4)12-10-6-2/h15,18-19,21H,5-14,16-17H2,1-4H3
InChIKeyGDWRZFKXZJCIOP-UHFFFAOYSA-N
MW400.63 g/mol
LogP6.11
Rot. Bonds16

About 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene

4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene (PubChem CID 175848595) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene.

Molecular Properties

Compound Name4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene
PubChem CID175848595
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)SC=C2OOC21
InChIInChI=1S/C22H40O4S/c1-5-9-11-18(7-3)13-23-16-22(21-20(15-27-22)25-26-21)17-24-14-19(8-4)12-10-6-2/h15,18-19,21H,5-14,16-17H2,1-4H3
InChIKeyGDWRZFKXZJCIOP-UHFFFAOYSA-N
XLogP6.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-(2-ethylhexoxymethyl)-2,3,3,4,4-pentamethyloxetane
CID 58640621
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
1-(2-ethylhexoxy)-2-methylpropan-2-amine
CID 64535798
3-(2,2-dimethylpentoxymethyl)heptane
CID 137419140
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
2-ethylhexoxymethanol
CID 18783221
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
bis(3-(2-ethylhexoxymethyl)heptane);2-ethylhexyl(methyl)tin
CID 87392614
3-(2-propan-2-yloxypropoxymethyl)heptane
CID 154279461
CID 88753128
CID 88753128

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene?
The IUPAC name of 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene (CID 175848595) is 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene.
What is the SMILES notation for 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene?
The canonical SMILES for 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene is CCCCC(CC)COCC1(COCC(CC)CCCC)SC=C2OOC21.
What is the InChIKey of 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene?
The InChIKey is GDWRZFKXZJCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S/c1-5-9-11-18(7-3)13-23-16-22(21-20(15-27-22)25-26-21)17-24-14-19(8-4)12-10-6-2/h15,18-19,21H,5-14,16-17H2,1-4H3.
What are the key properties of 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene?
4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene has a molecular weight of 400.63 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene is sourced from PubChem (CID 175848595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).