(E)-9-methylsulfanylundec-6-enoic acid

C12H22O2S — CID 138508505

IUPAC(E)-9-methylsulfanylundec-6-enoic acid
SMILESCCC(C/C=C/CCCCC(=O)O)SC
InChIInChI=1S/C12H22O2S/c1-3-11(15-2)9-7-5-4-6-8-10-12(13)14/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,13,14)/b7-5+
InChIKeyHAXSHEVYLRDAKA-FNORWQNLSA-N
MW230.37 g/mol
LogP3.72
Rot. Bonds9

About (E)-9-methylsulfanylundec-6-enoic acid

(E)-9-methylsulfanylundec-6-enoic acid (PubChem CID 138508505) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (E)-9-methylsulfanylundec-6-enoic acid.

Molecular Properties

Compound Name(E)-9-methylsulfanylundec-6-enoic acid
PubChem CID138508505
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(E)-9-methylsulfanylundec-6-enoic acid
SMILESCCC(C/C=C/CCCCC(=O)O)SC
InChIInChI=1S/C12H22O2S/c1-3-11(15-2)9-7-5-4-6-8-10-12(13)14/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,13,14)/b7-5+
InChIKeyHAXSHEVYLRDAKA-FNORWQNLSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-methylsulfanylundec-6-enoic acid?
The IUPAC name of (E)-9-methylsulfanylundec-6-enoic acid (CID 138508505) is (E)-9-methylsulfanylundec-6-enoic acid.
What is the SMILES notation for (E)-9-methylsulfanylundec-6-enoic acid?
The canonical SMILES for (E)-9-methylsulfanylundec-6-enoic acid is CCC(C/C=C/CCCCC(=O)O)SC.
What is the InChIKey of (E)-9-methylsulfanylundec-6-enoic acid?
The InChIKey is HAXSHEVYLRDAKA-FNORWQNLSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-11(15-2)9-7-5-4-6-8-10-12(13)14/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,13,14)/b7-5+.
What are the key properties of (E)-9-methylsulfanylundec-6-enoic acid?
(E)-9-methylsulfanylundec-6-enoic acid has a molecular weight of 230.37 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-methylsulfanylundec-6-enoic acid is sourced from PubChem (CID 138508505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).