(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate

C18H34O2S — CID 123623910

IUPAC(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate
SMILESCSC(OC(=O)CCC(C)(C)C=CCC(C)(C)C)C(C)C
InChIInChI=1S/C18H34O2S/c1-14(2)16(21-8)20-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14,16H,10-11,13H2,1-8H3
InChIKeyNSOGRHTUVUZYLD-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.67
Rot. Bonds8

About (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate

(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate (PubChem CID 123623910) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate.

Molecular Properties

Compound Name(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate
PubChem CID123623910
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate
SMILESCSC(OC(=O)CCC(C)(C)C=CCC(C)(C)C)C(C)C
InChIInChI=1S/C18H34O2S/c1-14(2)16(21-8)20-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14,16H,10-11,13H2,1-8H3
InChIKeyNSOGRHTUVUZYLD-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
ethyl (5Z,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 25122280
Ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
CID 54574039
ethyl 1-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenylthio)cyclobutanecarboxylate
CID 58381685
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 59187786
ethyl (5Z,8Z,11Z,14Z,17Z)-2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 59187790
Ethyl 1-icosa-5,8,11,14,17-pentaenylsulfanylcyclobutane-1-carboxylate
CID 67073075
ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate
CID 70601961
ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate
CID 70918893
ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate
CID 70918896
Ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate
CID 71052834
ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate
CID 71098095

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate?
The IUPAC name of (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate (CID 123623910) is (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate.
What is the SMILES notation for (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate?
The canonical SMILES for (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate is CSC(OC(=O)CCC(C)(C)C=CCC(C)(C)C)C(C)C.
What is the InChIKey of (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate?
The InChIKey is NSOGRHTUVUZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-14(2)16(21-8)20-15(19)10-13-18(6,7)12-9-11-17(3,4)5/h9,12,14,16H,10-11,13H2,1-8H3.
What are the key properties of (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate?
(2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate has a molecular weight of 314.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate is sourced from PubChem (CID 123623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).