octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate

C50H62N8O16 — CID 140595854

IUPACoctakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C50H62N8O16/c1-3-36(44(60)68-21-5-13-52)29-38(46(62)70-23-7-15-54)31-40(48(64)72-25-9-17-56)33-42(50(66)74-27-11-19-58)34-41(49(65)73-26-10-18-57)32-39(47(63)71-24-8-16-55)30-37(45(61)69-22-6-14-53)28-35(2)43(59)67-20-4-12-51/h35-42H,3-11,20-34H2,1-2H3
InChIKeyDVNJAOJXDKWVJC-UHFFFAOYSA-N
MW1031.09 g/mol
LogP4.73
Rot. Bonds39

About octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate

octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate (PubChem CID 140595854) has the molecular formula C50H62N8O16 and a molecular weight of 1031.09 g/mol. Its IUPAC name is octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate.

Molecular Properties

Compound Nameoctakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
PubChem CID140595854
Molecular FormulaC50H62N8O16
Molecular Weight1031.09 g/mol
Exact Mass1030.43
IUPAC Nameoctakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C50H62N8O16/c1-3-36(44(60)68-21-5-13-52)29-38(46(62)70-23-7-15-54)31-40(48(64)72-25-9-17-56)33-42(50(66)74-27-11-19-58)34-41(49(65)73-26-10-18-57)32-39(47(63)71-24-8-16-55)30-37(45(61)69-22-6-14-53)28-35(2)43(59)67-20-4-12-51/h35-42H,3-11,20-34H2,1-2H3
InChIKeyDVNJAOJXDKWVJC-UHFFFAOYSA-N
XLogP4.73
TPSA400.72 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.09
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate?
The IUPAC name of octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate (CID 140595854) is octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate.
What is the SMILES notation for octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate?
The canonical SMILES for octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate is CCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N)C(=O)OCCC#N.
What is the InChIKey of octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate?
The InChIKey is DVNJAOJXDKWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N8O16/c1-3-36(44(60)68-21-5-13-52)29-38(46(62)70-23-7-15-54)31-40(48(64)72-25-9-17-56)33-42(50(66)74-27-11-19-58)34-41(49(65)73-26-10-18-57)32-39(47(63)71-24-8-16-55)30-37(45(61)69-22-6-14-53)28-35(2)43(59)67-20-4-12-51/h35-42H,3-11,20-34H2,1-2H3.
What are the key properties of octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate?
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate has a molecular weight of 1031.09 g/mol, XLogP of 4.73, 39 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate is sourced from PubChem (CID 140595854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).