heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile

C25H39NO2S — CID 143867064

IUPACheptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile
SMILESCCCCCCC=O.N#C[C@@H]1CCC(CCCC(O)C2(c3cccs3)CCC2)C1
InChIInChI=1S/C18H25NOS.C7H14O/c19-13-15-8-7-14(12-15)4-1-5-16(20)18(9-3-10-18)17-6-2-11-21-17;1-2-3-4-5-6-7-8/h2,6,11,14-16,20H,1,3-5,7-10,12H2;7H,2-6H2,1H3/t14?,15-,16?;/m1./s1
InChIKeyXJSXOCKTYJPHQB-RPFJJZQVSA-N
MW417.66 g/mol
LogP6.80
Rot. Bonds11

About heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile

heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile (PubChem CID 143867064) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Nameheptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile
PubChem CID143867064
Molecular FormulaC25H39NO2S
Molecular Weight417.66 g/mol
Exact Mass417.27
IUPAC Nameheptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile
SMILESCCCCCCC=O.N#C[C@@H]1CCC(CCCC(O)C2(c3cccs3)CCC2)C1
InChIInChI=1S/C18H25NOS.C7H14O/c19-13-15-8-7-14(12-15)4-1-5-16(20)18(9-3-10-18)17-6-2-11-21-17;1-2-3-4-5-6-7-8/h2,6,11,14-16,20H,1,3-5,7-10,12H2;7H,2-6H2,1H3/t14?,15-,16?;/m1./s1
InChIKeyXJSXOCKTYJPHQB-RPFJJZQVSA-N
XLogP6.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2R,3R,5S)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
CID 66909346
7-[(1S,3R,5R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentyl]heptanoic acid
CID 143694868
(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71090896
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
7-[(1S,3R)-5-cyano-3-hydroxy-2-[4-hydroxy-4-[1-(thiophen-2-ylmethyl)cyclobutyl]butyl]cyclopentyl]heptanoic acid
CID 67951856
3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 23041038
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
(1-thiophen-2-ylcyclobutyl)methanol
CID 83682682
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793

Frequently Asked Questions

What is the IUPAC name of heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile?
The IUPAC name of heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile (CID 143867064) is heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile?
The canonical SMILES for heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile is CCCCCCC=O.N#C[C@@H]1CCC(CCCC(O)C2(c3cccs3)CCC2)C1.
What is the InChIKey of heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile?
The InChIKey is XJSXOCKTYJPHQB-RPFJJZQVSA-N. The full InChI is InChI=1S/C18H25NOS.C7H14O/c19-13-15-8-7-14(12-15)4-1-5-16(20)18(9-3-10-18)17-6-2-11-21-17;1-2-3-4-5-6-7-8/h2,6,11,14-16,20H,1,3-5,7-10,12H2;7H,2-6H2,1H3/t14?,15-,16?;/m1./s1.
What are the key properties of heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile?
heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile has a molecular weight of 417.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanal;(1R)-3-[4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)butyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 143867064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).