(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile

C16H31N2O3P — CID 12655885

IUPAC(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile
SMILESCCCCN/C(C)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H31N2O3P/c1-7-8-12-18-15(6)16(10-9-11-17)22(19,20-13(2)3)21-14(4)5/h13-14,18H,7-10,12H2,1-6H3/b16-15+
InChIKeyXULAQWYCPZAUIQ-FOCLMDBBSA-N
MW330.41 g/mol
LogP4.95
Rot. Bonds11

About (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile

(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile (PubChem CID 12655885) has the molecular formula C16H31N2O3P and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile
PubChem CID12655885
Molecular FormulaC16H31N2O3P
Molecular Weight330.41 g/mol
Exact Mass330.21
IUPAC Name(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile
SMILESCCCCN/C(C)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H31N2O3P/c1-7-8-12-18-15(6)16(10-9-11-17)22(19,20-13(2)3)21-14(4)5/h13-14,18H,7-10,12H2,1-6H3/b16-15+
InChIKeyXULAQWYCPZAUIQ-FOCLMDBBSA-N
XLogP4.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile?
The IUPAC name of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile (CID 12655885) is (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile.
What is the SMILES notation for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile?
The canonical SMILES for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile is CCCCN/C(C)=C(\CCC#N)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile?
The InChIKey is XULAQWYCPZAUIQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H31N2O3P/c1-7-8-12-18-15(6)16(10-9-11-17)22(19,20-13(2)3)21-14(4)5/h13-14,18H,7-10,12H2,1-6H3/b16-15+.
What are the key properties of (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile?
(E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile has a molecular weight of 330.41 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(butylamino)-4-di(propan-2-yloxy)phosphorylhex-4-enenitrile is sourced from PubChem (CID 12655885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).