(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol

C13H23NO — CID 89240652

IUPAC(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol
SMILESC=C/C=C\C(=C/C)C(O)CNC(C)(C)C
InChIInChI=1S/C13H23NO/c1-6-8-9-11(7-2)12(15)10-14-13(3,4)5/h6-9,12,14-15H,1,10H2,2-5H3/b9-8-,11-7+
InChIKeyCCULLINQCANQNV-NVKZJLNYSA-N
MW209.33 g/mol
LogP2.42
Rot. Bonds5

About (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol

(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol (PubChem CID 89240652) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol.

Molecular Properties

Compound Name(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol
PubChem CID89240652
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol
SMILESC=C/C=C\C(=C/C)C(O)CNC(C)(C)C
InChIInChI=1S/C13H23NO/c1-6-8-9-11(7-2)12(15)10-14-13(3,4)5/h6-9,12,14-15H,1,10H2,2-5H3/b9-8-,11-7+
InChIKeyCCULLINQCANQNV-NVKZJLNYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-fluoro-1-(methylamino)-3-methylidenehept-4-en-2-ol
CID 134224683
2-(Butylamino)-1-(2-fluorocyclohexa-1,5-dien-1-yl)ethanol
CID 169245451
(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
CID 170317612
(3E,5E)-1-(tert-butylamino)-3-ethenyl-5-fluorohepta-3,5-dien-2-ol
CID 172235407
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CID 129630452
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)ethanol
CID 20196370
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
1-Cyclohexa-1,5-dien-1-yl-2-(methylamino)propan-1-ol
CID 53704283
6-Amino-6-[(2-hydroxyethylamino)methyl]cyclohexa-2,4-dien-1-ol
CID 66697454
6-(2-Hydroxyethylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69104269
6-(1-Hydroxyethylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69347884
6-(1-Hydroxypropylamino)-6-methylcyclohexa-2,4-dien-1-ol
CID 69575622

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol?
The IUPAC name of (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol (CID 89240652) is (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol.
What is the SMILES notation for (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol?
The canonical SMILES for (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol is C=C/C=C\C(=C/C)C(O)CNC(C)(C)C.
What is the InChIKey of (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol?
The InChIKey is CCULLINQCANQNV-NVKZJLNYSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-8-9-11(7-2)12(15)10-14-13(3,4)5/h6-9,12,14-15H,1,10H2,2-5H3/b9-8-,11-7+.
What are the key properties of (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol?
(3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol has a molecular weight of 209.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-1-(tert-butylamino)-3-ethylidenehepta-4,6-dien-2-ol is sourced from PubChem (CID 89240652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).