(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol

C15H27NO2 — CID 163517764

IUPAC(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol
SMILESCC/C=C/C/C(=C\C(O)=C(\O)CC)CCCNC
InChIInChI=1S/C15H27NO2/c1-4-6-7-9-13(10-8-11-16-3)12-15(18)14(17)5-2/h6-7,12,16-18H,4-5,8-11H2,1-3H3/b7-6+,13-12+,15-14-
InChIKeyDIFJTIHMCSAUIW-CAUNFULOSA-N
MW253.39 g/mol
LogP4.01
Rot. Bonds9

About (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol

(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol (PubChem CID 163517764) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol.

Molecular Properties

Compound Name(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol
PubChem CID163517764
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol
SMILESCC/C=C/C/C(=C\C(O)=C(\O)CC)CCCNC
InChIInChI=1S/C15H27NO2/c1-4-6-7-9-13(10-8-11-16-3)12-15(18)14(17)5-2/h6-7,12,16-18H,4-5,8-11H2,1-3H3/b7-6+,13-12+,15-14-
InChIKeyDIFJTIHMCSAUIW-CAUNFULOSA-N
XLogP4.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-alpha-ethyl-methyl-tyramine
CID 129705387
(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933261
5-Methyl-4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
CID 126729744
(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol
CID 126729746
(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
ethane;(E)-4-ethenyl-3-ethyl-1-(methylamino)hex-4-en-3-ol
CID 142035452
5-[2-(Methylamino)ethyl]cyclohepta-1,4,6-trien-1-ol
CID 142123446
3-Cyclohexa-1,5-dien-1-yl-1-(methylamino)pentan-3-ol
CID 142251385
ethane;(Z,1Z)-1-(2-methylpiperidin-4-ylidene)but-2-ene-2,3-diol
CID 142933356
(3E,5Z)-4-methyl-5-(2-methylpiperidin-4-ylidene)penta-1,3-dien-3-ol
CID 142933374
(2E)-9-(methylamino)-7-methylidene-6-propylnona-2,5-dien-3-ol
CID 142933402

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol?
The IUPAC name of (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol (CID 163517764) is (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol.
What is the SMILES notation for (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol?
The canonical SMILES for (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol is CC/C=C/C/C(=C\C(O)=C(\O)CC)CCCNC.
What is the InChIKey of (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol?
The InChIKey is DIFJTIHMCSAUIW-CAUNFULOSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-6-7-9-13(10-8-11-16-3)12-15(18)14(17)5-2/h6-7,12,16-18H,4-5,8-11H2,1-3H3/b7-6+,13-12+,15-14-.
What are the key properties of (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol?
(3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol has a molecular weight of 253.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,8E)-6-[3-(methylamino)propyl]undeca-3,5,8-triene-3,4-diol is sourced from PubChem (CID 163517764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).