(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol

C8H13NO — CID 89374291

IUPAC(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C/N)C(C)O
InChIInChI=1S/C8H13NO/c1-3-4-8(5-6-9)7(2)10/h3-7,10H,1,9H2,2H3/b6-5-,8-4+
InChIKeyQCVUCYHMXJJTSN-QNMAEOQASA-N
MW139.20 g/mol
LogP0.95
Rot. Bonds3

About (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol

(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol (PubChem CID 89374291) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol
PubChem CID89374291
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C/N)C(C)O
InChIInChI=1S/C8H13NO/c1-3-4-8(5-6-9)7(2)10/h3-7,10H,1,9H2,2H3/b6-5-,8-4+
InChIKeyQCVUCYHMXJJTSN-QNMAEOQASA-N
XLogP0.95
TPSA46.25 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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol?
The IUPAC name of (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol (CID 89374291) is (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol.
What is the SMILES notation for (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol?
The canonical SMILES for (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol is C=C/C=C(\C=C/N)C(C)O.
What is the InChIKey of (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol?
The InChIKey is QCVUCYHMXJJTSN-QNMAEOQASA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-8(5-6-9)7(2)10/h3-7,10H,1,9H2,2H3/b6-5-,8-4+.
What are the key properties of (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol?
(3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol has a molecular weight of 139.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-2-aminoethenyl]hexa-3,5-dien-2-ol is sourced from PubChem (CID 89374291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).