ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol

C11H21NO2 — CID 144546705

IUPACethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol
SMILESC=C(/C=C(/O)C(=C)O)CCNC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-7(4-5-10-3)6-9(12)8(2)11;1-2/h6,10-12H,1-2,4-5H2,3H3;1-2H3/b9-6+;
InChIKeyLJOISEXBBDGNAR-MLBSPLJJSA-N
MW199.29 g/mol
LogP2.69
Rot. Bonds5

About ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol

ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol (PubChem CID 144546705) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol.

Molecular Properties

Compound Nameethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol
PubChem CID144546705
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol
SMILESC=C(/C=C(/O)C(=C)O)CCNC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-7(4-5-10-3)6-9(12)8(2)11;1-2/h6,10-12H,1-2,4-5H2,3H3;1-2H3/b9-6+;
InChIKeyLJOISEXBBDGNAR-MLBSPLJJSA-N
XLogP2.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933261
(3E)-7-amino-5-methylidenehepta-1,3-diene-2,3-diol
CID 89981515
(2Z,4Z)-6-methyl-5-[2-(methylamino)ethyl]hepta-2,4,6-triene-2,3-diol
CID 126729831
(3Z,5Z)-5-[2-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 130243944
(3Z,5E)-6-methyl-8-(methylamino)octa-3,5-dien-1-yne-3,4-diol
CID 131990761
(2E,4E,6E)-2-methyl-1-(methylamino)nona-2,4,6-trien-4-ol
CID 132044721
(2E,4Z,6E)-2-amino-7-methyl-9-(methylamino)nona-2,4,6-triene-4,5-diol
CID 134526883
5-[2-(Methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 142123446
(3Z)-7-(methylamino)-5-methylidenehepta-1,3-dien-2-ol
CID 143258823
ethane;(3Z)-7-(methylamino)-5-methylideneocta-1,3-dien-2-ol
CID 143929063
ethene;(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933260
(3E,5E)-9-amino-7-methylnona-3,5-diene-4,5-diol
CID 144978881

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol?
The IUPAC name of ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol (CID 144546705) is ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol.
What is the SMILES notation for ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol?
The canonical SMILES for ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol is C=C(/C=C(/O)C(=C)O)CCNC.CC.
What is the InChIKey of ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol?
The InChIKey is LJOISEXBBDGNAR-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-7(4-5-10-3)6-9(12)8(2)11;1-2/h6,10-12H,1-2,4-5H2,3H3;1-2H3/b9-6+;.
What are the key properties of ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol?
ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol has a molecular weight of 199.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-7-(methylamino)-5-methylidenehepta-1,3-diene-2,3-diol is sourced from PubChem (CID 144546705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).