7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal

C20H36O — CID 57180089

IUPAC7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC=CCC=O
InChIInChI=1S/C20H36O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,9,18-20H,2-5,7-8,10-17H2,1H3/t19-,20-/m0/s1
InChIKeyIZAPIABBXKORLW-PMACEKPBSA-N
MW292.51 g/mol
LogP6.47
Rot. Bonds13

About 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal

7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal (PubChem CID 57180089) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal.

Molecular Properties

Compound Name7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal
PubChem CID57180089
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC=CCC=O
InChIInChI=1S/C20H36O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,9,18-20H,2-5,7-8,10-17H2,1H3/t19-,20-/m0/s1
InChIKeyIZAPIABBXKORLW-PMACEKPBSA-N
XLogP6.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
tetradec-3-enal
CID 57184659
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-pentyl-2-propylcyclopentane
CID 549948
(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
CID 172785883

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal?
The IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal (CID 57180089) is 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal.
What is the SMILES notation for 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal?
The canonical SMILES for 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal is CCCCCCCC[C@H]1CCC[C@@H]1CCCC=CCC=O.
What is the InChIKey of 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal?
The InChIKey is IZAPIABBXKORLW-PMACEKPBSA-N. The full InChI is InChI=1S/C20H36O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,9,18-20H,2-5,7-8,10-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal?
7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal has a molecular weight of 292.51 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-octylcyclopentyl]hept-3-enal is sourced from PubChem (CID 57180089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).