(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol

C14H26INO3 — CID 139396371

IUPAC(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol
SMILESCC(O)(I)/C=C(\C=C/CO)CC(O)CNC(C)(C)C
InChIInChI=1S/C14H26INO3/c1-13(2,3)16-10-12(18)8-11(6-5-7-17)9-14(4,15)19/h5-6,9,12,16-19H,7-8,10H2,1-4H3/b6-5-,11-9+
InChIKeyWJJSHBHYSHEUQE-QEYVUMQQSA-N
MW383.27 g/mol
LogP1.74
Rot. Bonds7

About (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol

(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol (PubChem CID 139396371) has the molecular formula C14H26INO3 and a molecular weight of 383.27 g/mol. Its IUPAC name is (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol.

Molecular Properties

Compound Name(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol
PubChem CID139396371
Molecular FormulaC14H26INO3
Molecular Weight383.27 g/mol
Exact Mass383.10
IUPAC Name(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol
SMILESCC(O)(I)/C=C(\C=C/CO)CC(O)CNC(C)(C)C
InChIInChI=1S/C14H26INO3/c1-13(2,3)16-10-12(18)8-11(6-5-7-17)9-14(4,15)19/h5-6,9,12,16-19H,7-8,10H2,1-4H3/b6-5-,11-9+
InChIKeyWJJSHBHYSHEUQE-QEYVUMQQSA-N
XLogP1.74
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol?
The IUPAC name of (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol (CID 139396371) is (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol.
What is the SMILES notation for (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol?
The canonical SMILES for (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol is CC(O)(I)/C=C(\C=C/CO)CC(O)CNC(C)(C)C.
What is the InChIKey of (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol?
The InChIKey is WJJSHBHYSHEUQE-QEYVUMQQSA-N. The full InChI is InChI=1S/C14H26INO3/c1-13(2,3)16-10-12(18)8-11(6-5-7-17)9-14(4,15)19/h5-6,9,12,16-19H,7-8,10H2,1-4H3/b6-5-,11-9+.
What are the key properties of (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol?
(2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol has a molecular weight of 383.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-[3-(tert-butylamino)-2-hydroxypropyl]-6-iodohepta-2,4-diene-1,6-diol is sourced from PubChem (CID 139396371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).