2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid

C12H20O3S — CID 118437193

IUPAC2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid
SMILESCC(C)=CCCC(C)(CC=O)SCC(=O)O
InChIInChI=1S/C12H20O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,8H,4,6-7,9H2,1-3H3,(H,14,15)
InChIKeyMRIZMUKTYFONKK-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.90
Rot. Bonds8

About 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid

2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid (PubChem CID 118437193) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid
PubChem CID118437193
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid
SMILESCC(C)=CCCC(C)(CC=O)SCC(=O)O
InChIInChI=1S/C12H20O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,8H,4,6-7,9H2,1-3H3,(H,14,15)
InChIKeyMRIZMUKTYFONKK-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
4,4,8-trimethylnon-7-enal
CID 121006941
2,6-dimethyl-2-propylsulfanylhept-5-en-1-ol
CID 123332822
(3R)-3,7-dimethyl-3-(2-methylpropyl)oct-6-enal
CID 153352209
(3R)-3-butyl-3,7-dimethyloct-6-enal
CID 132528865
2-hydroxy-2-(4-methylpent-3-enyl)butanedioic acid
CID 18515721
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
S-tert-butyl 6-methylhept-5-enethioate
CID 86189138
4,4-diethyl-7-methyloct-6-enal
CID 156744468

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid (CID 118437193) is 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid is CC(C)=CCCC(C)(CC=O)SCC(=O)O.
What is the InChIKey of 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid?
The InChIKey is MRIZMUKTYFONKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,8H,4,6-7,9H2,1-3H3,(H,14,15).
What are the key properties of 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid?
2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid has a molecular weight of 244.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-1-oxooct-6-en-3-yl)sulfanylacetic acid is sourced from PubChem (CID 118437193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).