(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol

C18H33NOS — CID 155329114

IUPAC(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
SMILESC=C/C(=C\C(=C/C)SCC(CCC)CCC)C(O)CCN
InChIInChI=1S/C18H33NOS/c1-5-9-15(10-6-2)14-21-17(8-4)13-16(7-3)18(20)11-12-19/h7-8,13,15,18,20H,3,5-6,9-12,14,19H2,1-2,4H3/b16-13+,17-8+
InChIKeyIUHDKPOIQMMTGD-WXUGCJNMSA-N
MW311.54 g/mol
LogP4.66
Rot. Bonds12

About (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol

(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol (PubChem CID 155329114) has the molecular formula C18H33NOS and a molecular weight of 311.54 g/mol. Its IUPAC name is (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
PubChem CID155329114
Molecular FormulaC18H33NOS
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC Name(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
SMILESC=C/C(=C\C(=C/C)SCC(CCC)CCC)C(O)CCN
InChIInChI=1S/C18H33NOS/c1-5-9-15(10-6-2)14-21-17(8-4)13-16(7-3)18(20)11-12-19/h7-8,13,15,18,20H,3,5-6,9-12,14,19H2,1-2,4H3/b16-13+,17-8+
InChIKeyIUHDKPOIQMMTGD-WXUGCJNMSA-N
XLogP4.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol (CID 155329114) is (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol is C=C/C(=C\C(=C/C)SCC(CCC)CCC)C(O)CCN.
What is the InChIKey of (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol?
The InChIKey is IUHDKPOIQMMTGD-WXUGCJNMSA-N. The full InChI is InChI=1S/C18H33NOS/c1-5-9-15(10-6-2)14-21-17(8-4)13-16(7-3)18(20)11-12-19/h7-8,13,15,18,20H,3,5-6,9-12,14,19H2,1-2,4H3/b16-13+,17-8+.
What are the key properties of (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol?
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol has a molecular weight of 311.54 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol is sourced from PubChem (CID 155329114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).