(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol

C13H25NO2 — CID 89246284

IUPAC(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol
SMILESCC(O)/C=C\C(=C/CO)C(C)CNC(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-9-11(3)13(7-8-15)6-5-12(4)16/h5-7,10-12,14-16H,8-9H2,1-4H3/b6-5-,13-7+
InChIKeyCUFYJNCTEUCKMJ-RKOYKYSNSA-N
MW227.35 g/mol
LogP1.48
Rot. Bonds7

About (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol

(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol (PubChem CID 89246284) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol.

Molecular Properties

Compound Name(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol
PubChem CID89246284
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol
SMILESCC(O)/C=C\C(=C/CO)C(C)CNC(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-9-11(3)13(7-8-15)6-5-12(4)16/h5-7,10-12,14-16H,8-9H2,1-4H3/b6-5-,13-7+
InChIKeyCUFYJNCTEUCKMJ-RKOYKYSNSA-N
XLogP1.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol?
The IUPAC name of (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol (CID 89246284) is (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol.
What is the SMILES notation for (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol?
The canonical SMILES for (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol is CC(O)/C=C\C(=C/CO)C(C)CNC(C)C.
What is the InChIKey of (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol?
The InChIKey is CUFYJNCTEUCKMJ-RKOYKYSNSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)14-9-11(3)13(7-8-15)6-5-12(4)16/h5-7,10-12,14-16H,8-9H2,1-4H3/b6-5-,13-7+.
What are the key properties of (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol?
(2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol has a molecular weight of 227.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-[1-(propan-2-ylamino)propan-2-yl]hepta-2,4-diene-1,6-diol is sourced from PubChem (CID 89246284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).