(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol

C12H21NO — CID 143492500

IUPAC(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@H](O)CN(C)C(C)C
InChIInChI=1S/C12H21NO/c1-6-8-11(7-2)12(14)9-13(5)10(3)4/h6-8,10,12,14H,1-2,9H2,3-5H3/b11-8+/t12-/m1/s1
InChIKeyXUKRFGXPEVRYIN-JATZPVMKSA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds6

About (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol

(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol (PubChem CID 143492500) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol
PubChem CID143492500
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@H](O)CN(C)C(C)C
InChIInChI=1S/C12H21NO/c1-6-8-11(7-2)12(14)9-13(5)10(3)4/h6-8,10,12,14H,1-2,9H2,3-5H3/b11-8+/t12-/m1/s1
InChIKeyXUKRFGXPEVRYIN-JATZPVMKSA-N
XLogP1.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 129706337
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1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 53704283
(E,2S,3R)-2-(dimethylamino)-4-methylhex-4-en-3-ol
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(E,2R,3R)-2-(dimethylamino)-4-methylhex-4-en-3-ol
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(1R,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol
CID 58532978
(1S,2R)-1-cyclopenta-1,4-dien-1-yl-2-(dimethylamino)-3,3-dimethylbutan-1-ol
CID 58533213
[4-(Diethylamino)cyclohexa-1,5-dien-1-yl]methanol
CID 68213053
6-(Diethylaminomethyl)-3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 70397430
6-(Dimethylamino)-3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 70584700
(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol
CID 89240652
(3S,4E,6Z)-1-(dimethylamino)-4-methylocta-4,6-dien-3-ol
CID 89340754

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol?
The IUPAC name of (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol (CID 143492500) is (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol.
What is the SMILES notation for (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol?
The canonical SMILES for (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol is C=C/C=C(\C=C)[C@H](O)CN(C)C(C)C.
What is the InChIKey of (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol?
The InChIKey is XUKRFGXPEVRYIN-JATZPVMKSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-8-11(7-2)12(14)9-13(5)10(3)4/h6-8,10,12,14H,1-2,9H2,3-5H3/b11-8+/t12-/m1/s1.
What are the key properties of (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol?
(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol has a molecular weight of 195.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol is sourced from PubChem (CID 143492500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).