(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol

C18H31NO2S — CID 143954833

IUPAC(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
SMILESC/C(O)=C\C=C(/C=C(\C)C(O)CCN)SCC1CCCCC1
InChIInChI=1S/C18H31NO2S/c1-14(18(21)10-11-19)12-17(9-8-15(2)20)22-13-16-6-4-3-5-7-16/h8-9,12,16,18,20-21H,3-7,10-11,13,19H2,1-2H3/b14-12+,15-8+,17-9+
InChIKeyHYOJNMYIFFLCSI-ACJJANTQSA-N
MW325.52 g/mol
LogP4.30
Rot. Bonds8

About (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol

(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol (PubChem CID 143954833) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol.

Molecular Properties

Compound Name(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
PubChem CID143954833
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
SMILESC/C(O)=C\C=C(/C=C(\C)C(O)CCN)SCC1CCCCC1
InChIInChI=1S/C18H31NO2S/c1-14(18(21)10-11-19)12-17(9-8-15(2)20)22-13-16-6-4-3-5-7-16/h8-9,12,16,18,20-21H,3-7,10-11,13,19H2,1-2H3/b14-12+,15-8+,17-9+
InChIKeyHYOJNMYIFFLCSI-ACJJANTQSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol with MolForge

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Launch Full Analysis

Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
CID 143954770
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
3-Amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
CID 90772643
1-Amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
CID 90825005
1-Amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
CID 90941396
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
CID 143954799
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
CID 143954825
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
CID 143954835
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
CID 143954899

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol?
The IUPAC name of (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol (CID 143954833) is (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol.
What is the SMILES notation for (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol?
The canonical SMILES for (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol is C/C(O)=C\C=C(/C=C(\C)C(O)CCN)SCC1CCCCC1.
What is the InChIKey of (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol?
The InChIKey is HYOJNMYIFFLCSI-ACJJANTQSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-14(18(21)10-11-19)12-17(9-8-15(2)20)22-13-16-6-4-3-5-7-16/h8-9,12,16,18,20-21H,3-7,10-11,13,19H2,1-2H3/b14-12+,15-8+,17-9+.
What are the key properties of (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol?
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol has a molecular weight of 325.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol is sourced from PubChem (CID 143954833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).