ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C34H64O2S — CID 153397172

IUPACethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC.CCCCC(CC)CCCC1(CCCC(CC)CCCC)COc2c(CC)sc(C(C)C)c2OC1
InChIInChI=1S/C32H58O2S.C2H6/c1-8-13-17-26(10-3)19-15-21-32(22-16-20-27(11-4)18-14-9-2)23-33-29-28(12-5)35-31(25(6)7)30(29)34-24-32;1-2/h25-27H,8-24H2,1-7H3;1-2H3
InChIKeyWTLSEBFBLAVBMB-UHFFFAOYSA-N
MW536.95 g/mol
LogP11.99
Rot. Bonds18

About ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 153397172) has the molecular formula C34H64O2S and a molecular weight of 536.95 g/mol. Its IUPAC name is ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Nameethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID153397172
Molecular FormulaC34H64O2S
Molecular Weight536.95 g/mol
Exact Mass536.46
IUPAC Nameethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC.CCCCC(CC)CCCC1(CCCC(CC)CCCC)COc2c(CC)sc(C(C)C)c2OC1
InChIInChI=1S/C32H58O2S.C2H6/c1-8-13-17-26(10-3)19-15-21-32(22-16-20-27(11-4)18-14-9-2)23-33-29-28(12-5)35-31(25(6)7)30(29)34-24-32;1-2/h25-27H,8-24H2,1-7H3;1-2H3
InChIKeyWTLSEBFBLAVBMB-UHFFFAOYSA-N
XLogP11.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 167634594
5-ethylnonane;5-propylnonane
CID 157441807
3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
CID 163498822
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
7-ethyl-3-methylundecane
CID 57085432
3-bromo-7-ethyl-2-methylundecane
CID 64508771
3,4-bis(3-ethylheptyl)thiophene
CID 134458192
3-(bromomethyl)-3-(2-ethylhexyl)oxane
CID 66042471
2-ethyl-N-(2-ethylhexyl)hexan-1-amine;oxolane-2,5-dione
CID 88527412
3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171579208
9-ethyl-3-methyltridecane
CID 54105230
2-chloro-6-ethyldecane
CID 64514713

Frequently Asked Questions

What is the IUPAC name of ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 153397172) is ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC.CCCCC(CC)CCCC1(CCCC(CC)CCCC)COc2c(CC)sc(C(C)C)c2OC1.
What is the InChIKey of ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is WTLSEBFBLAVBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2S.C2H6/c1-8-13-17-26(10-3)19-15-21-32(22-16-20-27(11-4)18-14-9-2)23-33-29-28(12-5)35-31(25(6)7)30(29)34-24-32;1-2/h25-27H,8-24H2,1-7H3;1-2H3.
What are the key properties of ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 536.95 g/mol, XLogP of 11.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-ethyl-3,3-bis(4-ethyloctyl)-6-propan-2-yl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 153397172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).