2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid

C17H28O4S — CID 88631193

IUPAC2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid
SMILESC/C(=C/CC/C(C)=C/CO)CCC(=O)C(C)CSCC(=O)O
InChIInChI=1S/C17H28O4S/c1-13(5-4-6-14(2)9-10-18)7-8-16(19)15(3)11-22-12-17(20)21/h5,9,15,18H,4,6-8,10-12H2,1-3H3,(H,20,21)/b13-5-,14-9+
InChIKeyJHOOUOFXJXSQMA-UDXVYQMSSA-N
MW328.47 g/mol
LogP3.45
Rot. Bonds12

About 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid

2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid (PubChem CID 88631193) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid
PubChem CID88631193
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid
SMILESC/C(=C/CC/C(C)=C/CO)CCC(=O)C(C)CSCC(=O)O
InChIInChI=1S/C17H28O4S/c1-13(5-4-6-14(2)9-10-18)7-8-16(19)15(3)11-22-12-17(20)21/h5,9,15,18H,4,6-8,10-12H2,1-3H3,(H,20,21)/b13-5-,14-9+
InChIKeyJHOOUOFXJXSQMA-UDXVYQMSSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid with MolForge

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Related Compounds

2-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylacetic acid
CID 173397072
N-[1-(12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl)sulfanylethyl]acetamide
CID 173402088
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
8-hydroxy-2,6-dimethyloct-6-en-3-one
CID 54166148
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid?
The IUPAC name of 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid (CID 88631193) is 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid?
The canonical SMILES for 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid is C/C(=C/CC/C(C)=C/CO)CCC(=O)C(C)CSCC(=O)O.
What is the InChIKey of 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid?
The InChIKey is JHOOUOFXJXSQMA-UDXVYQMSSA-N. The full InChI is InChI=1S/C17H28O4S/c1-13(5-4-6-14(2)9-10-18)7-8-16(19)15(3)11-22-12-17(20)21/h5,9,15,18H,4,6-8,10-12H2,1-3H3,(H,20,21)/b13-5-,14-9+.
What are the key properties of 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid?
2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid has a molecular weight of 328.47 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z,10E)-12-hydroxy-2,6,10-trimethyl-3-oxododeca-6,10-dienyl]sulfanylacetic acid is sourced from PubChem (CID 88631193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).