propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate

C23H42O2 — CID 56632108

IUPACpropan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C23H42O2/c1-4-5-6-7-8-11-15-21-17-14-18-22(21)16-12-9-10-13-19-23(24)25-20(2)3/h9,12,20-22H,4-8,10-11,13-19H2,1-3H3/t21-,22-/m0/s1
InChIKeyFIAANUPAUUVDCE-VXKWHMMOSA-N
MW350.59 g/mol
LogP7.22
Rot. Bonds14

About propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate (PubChem CID 56632108) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
PubChem CID56632108
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C23H42O2/c1-4-5-6-7-8-11-15-21-17-14-18-22(21)16-12-9-10-13-19-23(24)25-20(2)3/h9,12,20-22H,4-8,10-11,13-19H2,1-3H3/t21-,22-/m0/s1
InChIKeyFIAANUPAUUVDCE-VXKWHMMOSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.22
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'}

Analyze propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
propan-2-yl (E)-dodec-4-enoate
CID 91750679
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate (CID 56632108) is propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate is CCCCCCCC[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate?
The InChIKey is FIAANUPAUUVDCE-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H42O2/c1-4-5-6-7-8-11-15-21-17-14-18-22(21)16-12-9-10-13-19-23(24)25-20(2)3/h9,12,20-22H,4-8,10-11,13-19H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate has a molecular weight of 350.59 g/mol, XLogP of 7.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 56632108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).