1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile

C25H45NOSn — CID 140799457

IUPAC1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
SMILESCCCC[Sn](/C=C/C(O)(C1CCCCC1)C1(C#N)CC1)(CCCC)CCCC
InChIInChI=1S/C13H18NO.3C4H9.Sn/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11;3*1-3-4-2;/h1-2,11,15H,3-9H2;3*1,3-4H2,2H3;
InChIKeyBHQVHTUGLMHVLB-UHFFFAOYSA-N
MW494.35 g/mol
LogP7.55
Rot. Bonds13

About 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile

1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile (PubChem CID 140799457) has the molecular formula C25H45NOSn and a molecular weight of 494.35 g/mol. Its IUPAC name is 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
PubChem CID140799457
Molecular FormulaC25H45NOSn
Molecular Weight494.35 g/mol
Exact Mass495.25
IUPAC Name1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
SMILESCCCC[Sn](/C=C/C(O)(C1CCCCC1)C1(C#N)CC1)(CCCC)CCCC
InChIInChI=1S/C13H18NO.3C4H9.Sn/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11;3*1-3-4-2;/h1-2,11,15H,3-9H2;3*1,3-4H2,2H3;
InChIKeyBHQVHTUGLMHVLB-UHFFFAOYSA-N
XLogP7.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile (CID 140799457) is 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile is CCCC[Sn](/C=C/C(O)(C1CCCCC1)C1(C#N)CC1)(CCCC)CCCC.
What is the InChIKey of 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The InChIKey is BHQVHTUGLMHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO.3C4H9.Sn/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11;3*1-3-4-2;/h1-2,11,15H,3-9H2;3*1,3-4H2,2H3;.
What are the key properties of 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile has a molecular weight of 494.35 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-cyclohexyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 140799457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).