1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate

C20H34N2O6P2 — CID 88884330

IUPAC1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate
SMILESCC(OCCCCOC(C)OC(=O)CCC(C)(P)C#N)OC(=O)CCC(C)(P)C#N
InChIInChI=1S/C20H34N2O6P2/c1-15(27-17(23)7-9-19(3,29)13-21)25-11-5-6-12-26-16(2)28-18(24)8-10-20(4,30)14-22/h15-16H,5-12,29-30H2,1-4H3
InChIKeyUTWADBZKYPXFIO-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.45
Rot. Bonds15

About 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate

1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate (PubChem CID 88884330) has the molecular formula C20H34N2O6P2 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate.

Molecular Properties

Compound Name1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate
PubChem CID88884330
Molecular FormulaC20H34N2O6P2
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate
SMILESCC(OCCCCOC(C)OC(=O)CCC(C)(P)C#N)OC(=O)CCC(C)(P)C#N
InChIInChI=1S/C20H34N2O6P2/c1-15(27-17(23)7-9-19(3,29)13-21)25-11-5-6-12-26-16(2)28-18(24)8-10-20(4,30)14-22/h15-16H,5-12,29-30H2,1-4H3
InChIKeyUTWADBZKYPXFIO-UHFFFAOYSA-N
XLogP3.45
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374
4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
CID 59010813
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
bis(1-ethoxyethyl) decanedioate
CID 87368848
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
(1-methoxy-2,2-dimethylpropyl) 4,4-dimethylpentanoate
CID 123325340
9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 121292930
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
butyl 4-cyano-4-methylpentanoate
CID 123643608
4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid
CID 59010825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate?
The IUPAC name of 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate (CID 88884330) is 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate.
What is the SMILES notation for 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate?
The canonical SMILES for 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate is CC(OCCCCOC(C)OC(=O)CCC(C)(P)C#N)OC(=O)CCC(C)(P)C#N.
What is the InChIKey of 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate?
The InChIKey is UTWADBZKYPXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6P2/c1-15(27-17(23)7-9-19(3,29)13-21)25-11-5-6-12-26-16(2)28-18(24)8-10-20(4,30)14-22/h15-16H,5-12,29-30H2,1-4H3.
What are the key properties of 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate?
1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate has a molecular weight of 460.45 g/mol, XLogP of 3.45, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate is sourced from PubChem (CID 88884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).