(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol

C17H29NO2S — CID 143954825

IUPAC(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
SMILESC=C(/C=C(C(\O)=C/C)/C(O)CCN)SCC1CCCCC1
InChIInChI=1S/C17H29NO2S/c1-3-16(19)15(17(20)9-10-18)11-13(2)21-12-14-7-5-4-6-8-14/h3,11,14,17,19-20H,2,4-10,12,18H2,1H3/b15-11+,16-3+
InChIKeyLDSXOJSVHBVIQI-AXYZJDAESA-N
MW311.49 g/mol
LogP3.91
Rot. Bonds8

About (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol

(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol (PubChem CID 143954825) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol.

Molecular Properties

Compound Name(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
PubChem CID143954825
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
SMILESC=C(/C=C(C(\O)=C/C)/C(O)CCN)SCC1CCCCC1
InChIInChI=1S/C17H29NO2S/c1-3-16(19)15(17(20)9-10-18)11-13(2)21-12-14-7-5-4-6-8-14/h3,11,14,17,19-20H,2,4-10,12,18H2,1H3/b15-11+,16-3+
InChIKeyLDSXOJSVHBVIQI-AXYZJDAESA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.91
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 (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol with MolForge

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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
5-(3-Amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
CID 91056700
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
1-[[3-(3-Amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
CID 143954779
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
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
CID 143954833
(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 (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol?
The IUPAC name of (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol (CID 143954825) is (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol.
What is the SMILES notation for (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol?
The canonical SMILES for (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol is C=C(/C=C(C(\O)=C/C)/C(O)CCN)SCC1CCCCC1.
What is the InChIKey of (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol?
The InChIKey is LDSXOJSVHBVIQI-AXYZJDAESA-N. The full InChI is InChI=1S/C17H29NO2S/c1-3-16(19)15(17(20)9-10-18)11-13(2)21-12-14-7-5-4-6-8-14/h3,11,14,17,19-20H,2,4-10,12,18H2,1H3/b15-11+,16-3+.
What are the key properties of (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol?
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol has a molecular weight of 311.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol is sourced from PubChem (CID 143954825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).