(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol

C11H17NO — CID 129131552

IUPAC(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol
SMILESC=C/C=C(C(\O)=C/C=C)/C(C)(C)N
InChIInChI=1S/C11H17NO/c1-5-7-9(11(3,4)12)10(13)8-6-2/h5-8,13H,1-2,12H2,3-4H3/b9-7+,10-8+
InChIKeyIVXOYJBJYCMNDQ-FIFLTTCUSA-N
MW179.26 g/mol
LogP2.46
Rot. Bonds4

About (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol

(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol (PubChem CID 129131552) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol.

Molecular Properties

Compound Name(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol
PubChem CID129131552
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol
SMILESC=C/C=C(C(\O)=C/C=C)/C(C)(C)N
InChIInChI=1S/C11H17NO/c1-5-7-9(11(3,4)12)10(13)8-6-2/h5-8,13H,1-2,12H2,3-4H3/b9-7+,10-8+
InChIKeyIVXOYJBJYCMNDQ-FIFLTTCUSA-N
XLogP2.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.46
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'}

Analyze (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol with MolForge

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Related Compounds

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CID 22035440
4-Amino-4-methylcyclohexa-1,5-dien-1-ol
CID 67750417
(3Z,5E,7Z)-3-amino-5-ethyldeca-1,3,5,7,9-pentaen-4-ol
CID 126490034
(2Z,4Z)-2-amino-4-tert-butyl-7,7-dimethyl-6-methylideneocta-2,4-dien-3-ol
CID 129017386
(5E,7E,9Z)-3-amino-3-methylundeca-1,5,7,9-tetraene-2,7-diol
CID 130413060
(3E)-2-amino-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 142494513
(5E,6E)-5-(1-aminoethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-ol;ethane
CID 144298178
3-Amino-3-methylcyclohexa-1,5-dien-1-ol
CID 147688389
5-Amino-2,5-dimethylcyclohexa-1,3-dien-1-ol
CID 154378214
(3E)-6-amino-6-methyl-5-methylidenehepta-1,3-dien-4-ol;ethane
CID 162724478
7-(2-Aminopropan-2-yl)-5-iodo-5-methylcyclohepta-1,3,6-trien-1-ol
CID 162724480
3-(2-Aminopropan-2-yl)-5-methylcycloocta-1,3,5,7-tetraen-1-ol
CID 163491944

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol?
The IUPAC name of (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol (CID 129131552) is (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol.
What is the SMILES notation for (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol?
The canonical SMILES for (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol is C=C/C=C(C(\O)=C/C=C)/C(C)(C)N.
What is the InChIKey of (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol?
The InChIKey is IVXOYJBJYCMNDQ-FIFLTTCUSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-7-9(11(3,4)12)10(13)8-6-2/h5-8,13H,1-2,12H2,3-4H3/b9-7+,10-8+.
What are the key properties of (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol?
(3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol has a molecular weight of 179.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-(2-aminopropan-2-yl)octa-1,3,5,7-tetraen-4-ol is sourced from PubChem (CID 129131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).