(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol

C12H23NO3 — CID 139396372

IUPAC(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol
SMILESCC(C)(C)NCC(O)C(/C=C\CO)=C/CO
InChIInChI=1S/C12H23NO3/c1-12(2,3)13-9-11(16)10(6-8-15)5-4-7-14/h4-6,11,13-16H,7-9H2,1-3H3/b5-4-,10-6+
InChIKeySIHYQCFVFKENHW-VWJYOPCBSA-N
MW229.32 g/mol
LogP0.20
Rot. Bonds6

About (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol

(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol (PubChem CID 139396372) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol.

Molecular Properties

Compound Name(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol
PubChem CID139396372
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol
SMILESCC(C)(C)NCC(O)C(/C=C\CO)=C/CO
InChIInChI=1S/C12H23NO3/c1-12(2,3)13-9-11(16)10(6-8-15)5-4-7-14/h4-6,11,13-16H,7-9H2,1-3H3/b5-4-,10-6+
InChIKeySIHYQCFVFKENHW-VWJYOPCBSA-N
XLogP0.20
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol?
The IUPAC name of (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol (CID 139396372) is (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol.
What is the SMILES notation for (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol?
The canonical SMILES for (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol is CC(C)(C)NCC(O)C(/C=C\CO)=C/CO.
What is the InChIKey of (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol?
The InChIKey is SIHYQCFVFKENHW-VWJYOPCBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)13-9-11(16)10(6-8-15)5-4-7-14/h4-6,11,13-16H,7-9H2,1-3H3/b5-4-,10-6+.
What are the key properties of (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol?
(2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol has a molecular weight of 229.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-[2-(tert-butylamino)-1-hydroxyethyl]hexa-2,4-diene-1,6-diol is sourced from PubChem (CID 139396372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).