sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid

C10H20O5S — CID 175406090

IUPACsulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid
SMILESCOC(C)C(C=C(C)C(=O)O)(OC)OC.S
InChIInChI=1S/C10H18O5.H2S/c1-7(9(11)12)6-10(14-4,15-5)8(2)13-3;/h6,8H,1-5H3,(H,11,12);1H2
InChIKeyMNUYERUOQHOYFV-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.15
Rot. Bonds6

About sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid

sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid (PubChem CID 175406090) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Namesulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid
PubChem CID175406090
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Namesulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid
SMILESCOC(C)C(C=C(C)C(=O)O)(OC)OC.S
InChIInChI=1S/C10H18O5.H2S/c1-7(9(11)12)6-10(14-4,15-5)8(2)13-3;/h6,8H,1-5H3,(H,11,12);1H2
InChIKeyMNUYERUOQHOYFV-UHFFFAOYSA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,3-trimethoxybutanoic acid
CID 175415253
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
CID 173009855
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
(E)-4,4,5,5,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 142715097
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
1-methoxyethanamine;2-oxopropanoic acid
CID 174574648

Frequently Asked Questions

What is the IUPAC name of sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid?
The IUPAC name of sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid (CID 175406090) is sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid.
What is the SMILES notation for sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid?
The canonical SMILES for sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid is COC(C)C(C=C(C)C(=O)O)(OC)OC.S.
What is the InChIKey of sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid?
The InChIKey is MNUYERUOQHOYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.H2S/c1-7(9(11)12)6-10(14-4,15-5)8(2)13-3;/h6,8H,1-5H3,(H,11,12);1H2.
What are the key properties of sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid?
sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid has a molecular weight of 252.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 175406090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).