(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol

C11H19NO — CID 143401875

IUPAC(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(\C=C/CC)[C@H](C)NC
InChIInChI=1S/C11H19NO/c1-5-6-7-11(8-9(2)13)10(3)12-4/h6-8,10,12-13H,2,5H2,1,3-4H3/b7-6-,11-8+/t10-/m0/s1
InChIKeyFYAXOMZFWRIONT-IIFZHAGLSA-N
MW181.28 g/mol
LogP2.56
Rot. Bonds5

About (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol

(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol (PubChem CID 143401875) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol
PubChem CID143401875
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(\C=C/CC)[C@H](C)NC
InChIInChI=1S/C11H19NO/c1-5-6-7-11(8-9(2)13)10(3)12-4/h6-8,10,12-13H,2,5H2,1,3-4H3/b7-6-,11-8+/t10-/m0/s1
InChIKeyFYAXOMZFWRIONT-IIFZHAGLSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-Methyl-alpha-ethyl-methyl-tyramine
CID 129705387
(3Z,5Z)-5-[2-(fluoromethylamino)ethyl]hepta-1,3,5-trien-2-ol
CID 143933261
4-Methyl-4-(methylamino)cyclohexa-1,5-dien-1-ol
CID 170850534
(4R)-4-(methylamino)cyclohexa-1,5-dien-1-ol
CID 89234266
(Z,2E)-2-ethylidene-5-(methylamino)hex-3-en-1-ol
CID 89427234
4-(Methylamino)cyclohexa-1,5-dien-1-ol
CID 118369981
2-(Cyclopropylamino)-3-methylidenehex-4-en-2-ol
CID 123545980
(3-Methylideneocta-4,6-dien-2-ylamino)methanol
CID 123793937
(2E,4E,6Z)-1-(propan-2-ylamino)-5-prop-1-en-2-ylnona-2,4,6,8-tetraen-4-ol
CID 126583250
(3Z,5Z)-5-[2-(methylamino)ethyl]octa-1,3,5-trien-2-ol
CID 130243944
5-Methyl-4-[2-(propylamino)ethylamino]cyclohexa-1,5-dien-1-ol
CID 131995634
(2E,4E,6E)-2-methyl-1-(methylamino)nona-2,4,6-trien-4-ol
CID 132044721

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol?
The IUPAC name of (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol (CID 143401875) is (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol?
The canonical SMILES for (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol is C=C(O)/C=C(\C=C/CC)[C@H](C)NC.
What is the InChIKey of (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol?
The InChIKey is FYAXOMZFWRIONT-IIFZHAGLSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-11(8-9(2)13)10(3)12-4/h6-8,10,12-13H,2,5H2,1,3-4H3/b7-6-,11-8+/t10-/m0/s1.
What are the key properties of (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol?
(3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol has a molecular weight of 181.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-[(1S)-1-(methylamino)ethyl]octa-1,3,5-trien-2-ol is sourced from PubChem (CID 143401875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).