(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol

C9H13NO — CID 145449485

IUPAC(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol
SMILESC=CC(=C)N(C)C(=C)/C=C/O
InChIInChI=1S/C9H13NO/c1-5-8(2)10(4)9(3)6-7-11/h5-7,11H,1-3H2,4H3/b7-6+
InChIKeyINANUMMVUWCHIX-VOTSOKGWSA-N
MW151.21 g/mol
LogP2.20
Rot. Bonds4

About (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol

(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol (PubChem CID 145449485) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol
PubChem CID145449485
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol
SMILESC=CC(=C)N(C)C(=C)/C=C/O
InChIInChI=1S/C9H13NO/c1-5-8(2)10(4)9(3)6-7-11/h5-7,11H,1-3H2,4H3/b7-6+
InChIKeyINANUMMVUWCHIX-VOTSOKGWSA-N
XLogP2.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol?
The IUPAC name of (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol (CID 145449485) is (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol.
What is the SMILES notation for (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol?
The canonical SMILES for (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol is C=CC(=C)N(C)C(=C)/C=C/O.
What is the InChIKey of (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol?
The InChIKey is INANUMMVUWCHIX-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-8(2)10(4)9(3)6-7-11/h5-7,11H,1-3H2,4H3/b7-6+.
What are the key properties of (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol?
(1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol has a molecular weight of 151.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-[buta-1,3-dien-2-yl(methyl)amino]buta-1,3-dien-1-ol is sourced from PubChem (CID 145449485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).