(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile

C20H31NO — CID 142894485

IUPAC(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
SMILESCCCCCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC#N
InChIInChI=1S/C20H31NO/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h8,10-11,13,18-19H,2-7,9,12,14-16H2,1H3/b11-8-,13-10+/t18?,19-/m1/s1
InChIKeyQRMAVTKVRMSAJT-CWWNCAPQSA-N
MW301.47 g/mol
LogP5.75
Rot. Bonds11

About (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile

(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile (PubChem CID 142894485) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile.

Molecular Properties

Compound Name(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
PubChem CID142894485
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
SMILESCCCCCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC#N
InChIInChI=1S/C20H31NO/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h8,10-11,13,18-19H,2-7,9,12,14-16H2,1H3/b11-8-,13-10+/t18?,19-/m1/s1
InChIKeyQRMAVTKVRMSAJT-CWWNCAPQSA-N
XLogP5.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
(2R)-2-[(Z)-hept-2-enyl]-1-methylidene-3-[(E)-oct-1-enyl]cyclopentane
CID 142894494
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid
CID 13323873
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile?
The IUPAC name of (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile (CID 142894485) is (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile.
What is the SMILES notation for (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile?
The canonical SMILES for (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile is CCCCCC/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC#N.
What is the InChIKey of (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile?
The InChIKey is QRMAVTKVRMSAJT-CWWNCAPQSA-N. The full InChI is InChI=1S/C20H31NO/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h8,10-11,13,18-19H,2-7,9,12,14-16H2,1H3/b11-8-,13-10+/t18?,19-/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile?
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile has a molecular weight of 301.47 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile is sourced from PubChem (CID 142894485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).