(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol

C12H17NO — CID 141921295

IUPAC(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol
SMILESC/C=C(\C=C/N)/C(=C)/C=C\C(=C)CO
InChIInChI=1S/C12H17NO/c1-4-12(7-8-13)11(3)6-5-10(2)9-14/h4-8,14H,2-3,9,13H2,1H3/b6-5-,8-7-,12-4+
InChIKeyCJJURBGALCJMFE-SZCXCFIISA-N
MW191.27 g/mol
LogP3.10
Rot. Bonds5

About (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol

(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol (PubChem CID 141921295) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol.

Molecular Properties

Compound Name(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol
PubChem CID141921295
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol
SMILESC/C=C(\C=C/N)/C(=C)/C=C\C(=C)CO
InChIInChI=1S/C12H17NO/c1-4-12(7-8-13)11(3)6-5-10(2)9-14/h4-8,14H,2-3,9,13H2,1H3/b6-5-,8-7-,12-4+
InChIKeyCJJURBGALCJMFE-SZCXCFIISA-N
XLogP3.10
TPSA46.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.10
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 (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol?
The IUPAC name of (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol (CID 141921295) is (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol.
What is the SMILES notation for (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol?
The canonical SMILES for (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol is C/C=C(\C=C/N)/C(=C)/C=C\C(=C)CO.
What is the InChIKey of (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol?
The InChIKey is CJJURBGALCJMFE-SZCXCFIISA-N. The full InChI is InChI=1S/C12H17NO/c1-4-12(7-8-13)11(3)6-5-10(2)9-14/h4-8,14H,2-3,9,13H2,1H3/b6-5-,8-7-,12-4+.
What are the key properties of (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol?
(3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol has a molecular weight of 191.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-6-[(Z)-2-aminoethenyl]-2,5-dimethylideneocta-3,6-dien-1-ol is sourced from PubChem (CID 141921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).