(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol

C8H13NO — CID 142999523

IUPAC(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol
SMILESC=C/C(NC)=C(/O)C(=C)C
InChIInChI=1S/C8H13NO/c1-5-7(9-4)8(10)6(2)3/h5,9-10H,1-2H2,3-4H3/b8-7-
InChIKeyRPFNJXADZQFRGW-FPLPWBNLSA-N
MW139.20 g/mol
LogP1.74
Rot. Bonds3

About (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol

(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol (PubChem CID 142999523) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol
PubChem CID142999523
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol
SMILESC=C/C(NC)=C(/O)C(=C)C
InChIInChI=1S/C8H13NO/c1-5-7(9-4)8(10)6(2)3/h5,9-10H,1-2H2,3-4H3/b8-7-
InChIKeyRPFNJXADZQFRGW-FPLPWBNLSA-N
XLogP1.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.74
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

(3Z)-7-fluoro-2,3-dimethyl-4-(methylamino)octa-3,5-dien-2-ol
CID 135245737
(3E)-3-(fluoromethyl)-5-(methylamino)hexa-1,3,5-trien-2-ol
CID 142545660
(3E)-4-(methylamino)-2-methylidenehexa-3,5-dien-1-ol
CID 89088346
(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-ol
CID 129308737
1-[3-(Methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
CID 139471458
5-Ethyl-6-methyl-1,2-dihydropyridin-4-ol
CID 141401214
2-methyl-4-methylidene-1H-pyridin-3-ol
CID 141857594
(3Z,5E)-4-ethyl-2-methyl-6-(methylamino)octa-1,3,5-trien-3-ol
CID 141920029
(3Z,5Z)-4-(methylaminomethyl)hepta-1,3,5-trien-3-ol
CID 142953251
4-(Methylamino)cyclohepta-1,3,5-trien-1-ol
CID 143531361
(2E,4Z)-4-(methylaminomethyl)hepta-2,4,6-trien-3-ol
CID 144276874
(3Z)-4-amino-5-methylhexa-1,3,5-trien-3-ol;ethene
CID 144830408

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol?
The IUPAC name of (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol (CID 142999523) is (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol.
What is the SMILES notation for (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol?
The canonical SMILES for (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol is C=C/C(NC)=C(/O)C(=C)C.
What is the InChIKey of (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol?
The InChIKey is RPFNJXADZQFRGW-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H13NO/c1-5-7(9-4)8(10)6(2)3/h5,9-10H,1-2H2,3-4H3/b8-7-.
What are the key properties of (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol?
(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol has a molecular weight of 139.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol is sourced from PubChem (CID 142999523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).