3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid

C30H54O4S2 — CID 177068347

IUPAC3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCC(/C=C(\C)CCC=C(C)C)OC(=O)CCSSCCC(=O)O
InChIInChI=1S/C30H54O4S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28(25-27(4)19-17-18-26(2)3)34-30(33)22-24-36-35-23-21-29(31)32/h18,25,28H,5-17,19-24H2,1-4H3,(H,31,32)/b27-25+
InChIKeyYDEXXXGYDPHIID-IMVLJIQESA-N
MW542.89 g/mol
LogP9.93
Rot. Bonds25

About 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid

3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 177068347) has the molecular formula C30H54O4S2 and a molecular weight of 542.89 g/mol. Its IUPAC name is 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID177068347
Molecular FormulaC30H54O4S2
Molecular Weight542.89 g/mol
Exact Mass542.35
IUPAC Name3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCC(/C=C(\C)CCC=C(C)C)OC(=O)CCSSCCC(=O)O
InChIInChI=1S/C30H54O4S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28(25-27(4)19-17-18-26(2)3)34-30(33)22-24-36-35-23-21-29(31)32/h18,25,28H,5-17,19-24H2,1-4H3,(H,31,32)/b27-25+
InChIKeyYDEXXXGYDPHIID-IMVLJIQESA-N
XLogP9.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764
[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate
CID 57276463
(6E)-8-methoxy-2,6-dimethyldocosa-2,6-diene
CID 176571098
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-pentacosanoyloxytetradec-9-enoic acid
CID 138153651
(Z)-8-pentacosanoyloxytridec-9-enoic acid
CID 138191282
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-hexacosanoyloxytridec-9-enoic acid
CID 138282371
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid (CID 177068347) is 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid is CCCCCCCCCCCCCCC(/C=C(\C)CCC=C(C)C)OC(=O)CCSSCCC(=O)O.
What is the InChIKey of 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is YDEXXXGYDPHIID-IMVLJIQESA-N. The full InChI is InChI=1S/C30H54O4S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28(25-27(4)19-17-18-26(2)3)34-30(33)22-24-36-35-23-21-29(31)32/h18,25,28H,5-17,19-24H2,1-4H3,(H,31,32)/b27-25+.
What are the key properties of 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid?
3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 542.89 g/mol, XLogP of 9.93, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(6E)-2,6-dimethyldocosa-2,6-dien-8-yl]oxy-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 177068347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).