ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid

C45H84O13S — CID 144851284

IUPACethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid
SMILESCC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)OC)c1)OS(C)(C)C(C)(C)C)COCOCCOC.CCC(=O)O
InChIInChI=1S/C40H72O11S.C3H6O2.C2H6/c1-14-31(26-48-29-47-21-20-43-8)22-30(2)35(41)25-34(51-52(12,13)39(3,4)5)18-19-40(6,7)33-17-15-16-32(23-33)24-36(49-27-44-9)37(38(42)46-11)50-28-45-10;1-2-3(4)5;1-2/h15-17,22-23,31,34-37,41H,14,18-21,24-29H2,1-13H3;2H2,1H3,(H,4,5);1-2H3/b30-22-;;
InChIKeyZUDNXQWAPNZBHJ-ZXZCTMMQSA-N
MW865.22 g/mol
LogP8.47
Rot. Bonds29

About ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid

ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid (PubChem CID 144851284) has the molecular formula C45H84O13S and a molecular weight of 865.22 g/mol. Its IUPAC name is ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid.

Molecular Properties

Compound Nameethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid
PubChem CID144851284
Molecular FormulaC45H84O13S
Molecular Weight865.22 g/mol
Exact Mass864.56
IUPAC Nameethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid
SMILESCC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)OC)c1)OS(C)(C)C(C)(C)C)COCOCCOC.CCC(=O)O
InChIInChI=1S/C40H72O11S.C3H6O2.C2H6/c1-14-31(26-48-29-47-21-20-43-8)22-30(2)35(41)25-34(51-52(12,13)39(3,4)5)18-19-40(6,7)33-17-15-16-32(23-33)24-36(49-27-44-9)37(38(42)46-11)50-28-45-10;1-2-3(4)5;1-2/h15-17,22-23,31,34-37,41H,14,18-21,24-29H2,1-13H3;2H2,1H3,(H,4,5);1-2H3/b30-22-;;
InChIKeyZUDNXQWAPNZBHJ-ZXZCTMMQSA-N
XLogP8.47
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.22
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid with MolForge

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Related Compounds

4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
CID 144851266
methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
CID 140746917
4-[3-[(3S,5S,7S)-3-hydroxy-5-methoxy-10-(2-methoxyethoxymethoxymethyl)-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyldodec-8-en-2-yl]phenyl]butanoic acid
CID 118110361
(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol
CID 118123382
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
CID 117349432
benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane
CID 143467429
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
CID 57324589
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
(2S)-1-(2-methoxyethoxymethoxy)-3-trityloxypropan-2-ol
CID 67869334
[1-(2-methoxyethoxy)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]hydrazine
CID 114033159
N-[1-(3-chlorophenyl)propan-2-yl]-2-methylpropan-2-amine;3-methoxypropanoic acid
CID 143691612

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid?
The IUPAC name of ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid (CID 144851284) is ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid.
What is the SMILES notation for ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid?
The canonical SMILES for ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid is CC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)OC)c1)OS(C)(C)C(C)(C)C)COCOCCOC.CCC(=O)O.
What is the InChIKey of ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid?
The InChIKey is ZUDNXQWAPNZBHJ-ZXZCTMMQSA-N. The full InChI is InChI=1S/C40H72O11S.C3H6O2.C2H6/c1-14-31(26-48-29-47-21-20-43-8)22-30(2)35(41)25-34(51-52(12,13)39(3,4)5)18-19-40(6,7)33-17-15-16-32(23-33)24-36(49-27-44-9)37(38(42)46-11)50-28-45-10;1-2-3(4)5;1-2/h15-17,22-23,31,34-37,41H,14,18-21,24-29H2,1-13H3;2H2,1H3,(H,4,5);1-2H3/b30-22-;;.
What are the key properties of ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid?
ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid has a molecular weight of 865.22 g/mol, XLogP of 8.47, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate;propanoic acid is sourced from PubChem (CID 144851284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).