methyl 3-hept-6-enylsulfanyl-2-methylpropanoate

C12H22O2S — CID 107005995

IUPACmethyl 3-hept-6-enylsulfanyl-2-methylpropanoate
SMILESC=CCCCCCSCC(C)C(=O)OC
InChIInChI=1S/C12H22O2S/c1-4-5-6-7-8-9-15-10-11(2)12(13)14-3/h4,11H,1,5-10H2,2-3H3
InChIKeyQPTGLCBLSUYNSZ-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.28
Rot. Bonds9

About methyl 3-hept-6-enylsulfanyl-2-methylpropanoate

methyl 3-hept-6-enylsulfanyl-2-methylpropanoate (PubChem CID 107005995) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl 3-hept-6-enylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-hept-6-enylsulfanyl-2-methylpropanoate
PubChem CID107005995
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl 3-hept-6-enylsulfanyl-2-methylpropanoate
SMILESC=CCCCCCSCC(C)C(=O)OC
InChIInChI=1S/C12H22O2S/c1-4-5-6-7-8-9-15-10-11(2)12(13)14-3/h4,11H,1,5-10H2,2-3H3
InChIKeyQPTGLCBLSUYNSZ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
methyl 2-undeca-1,10-dienoxypropanoate
CID 167438008
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
5-(2-methylpropylsulfanyl)pent-1-ene
CID 130683764
methyl 2-(dimethylamino)non-8-enoate
CID 58307946

Frequently Asked Questions

What is the IUPAC name of methyl 3-hept-6-enylsulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-hept-6-enylsulfanyl-2-methylpropanoate (CID 107005995) is methyl 3-hept-6-enylsulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-hept-6-enylsulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-hept-6-enylsulfanyl-2-methylpropanoate is C=CCCCCCSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-hept-6-enylsulfanyl-2-methylpropanoate?
The InChIKey is QPTGLCBLSUYNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-5-6-7-8-9-15-10-11(2)12(13)14-3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of methyl 3-hept-6-enylsulfanyl-2-methylpropanoate?
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate has a molecular weight of 230.37 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hept-6-enylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 107005995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).