(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol

C19H30O2S — CID 10914262

IUPAC(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol
SMILESCCCCCCC(O)CC(Sc1ccccc1)/C(C)=C/OC
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)14-19(16(2)15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-13,15,17,19-20H,4-6,8,11,14H2,1-3H3/b16-15+
InChIKeyFTPDJICHFALNGD-FOCLMDBBSA-N
MW322.51 g/mol
LogP5.42
Rot. Bonds11

About (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol

(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol (PubChem CID 10914262) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol.

Molecular Properties

Compound Name(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol
PubChem CID10914262
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol
SMILESCCCCCCC(O)CC(Sc1ccccc1)/C(C)=C/OC
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)14-19(16(2)15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-13,15,17,19-20H,4-6,8,11,14H2,1-3H3/b16-15+
InChIKeyFTPDJICHFALNGD-FOCLMDBBSA-N
XLogP5.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol?
The IUPAC name of (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol (CID 10914262) is (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol.
What is the SMILES notation for (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol?
The canonical SMILES for (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol is CCCCCCC(O)CC(Sc1ccccc1)/C(C)=C/OC.
What is the InChIKey of (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol?
The InChIKey is FTPDJICHFALNGD-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)14-19(16(2)15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-13,15,17,19-20H,4-6,8,11,14H2,1-3H3/b16-15+.
What are the key properties of (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol?
(E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol has a molecular weight of 322.51 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-2-methyl-3-phenylsulfanylundec-1-en-5-ol is sourced from PubChem (CID 10914262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).