methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate

C20H36O2S — CID 54215965

IUPACmethyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCCCS[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C20H36O2S/c1-3-4-5-8-11-17-23-19-15-12-14-18(19)13-9-6-7-10-16-20(21)22-2/h6,9,18-19H,3-5,7-8,10-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyPZEVGNDPVGGNDX-OALUTQOASA-N
MW340.57 g/mol
LogP6.15
Rot. Bonds13

About methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate

methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate (PubChem CID 54215965) has the molecular formula C20H36O2S and a molecular weight of 340.57 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
PubChem CID54215965
Molecular FormulaC20H36O2S
Molecular Weight340.57 g/mol
Exact Mass340.24
IUPAC Namemethyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
SMILESCCCCCCCS[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C20H36O2S/c1-3-4-5-8-11-17-23-19-15-12-14-18(19)13-9-6-7-10-16-20(21)22-2/h6,9,18-19H,3-5,7-8,10-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyPZEVGNDPVGGNDX-OALUTQOASA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
CID 57105862
methyl dodec-5-enoate
CID 86010951
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl (Z)-undec-5-enoate
CID 11469683
propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
CID 56632108
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate (CID 54215965) is methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate is CCCCCCCS[C@H]1CCC[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate?
The InChIKey is PZEVGNDPVGGNDX-OALUTQOASA-N. The full InChI is InChI=1S/C20H36O2S/c1-3-4-5-8-11-17-23-19-15-12-14-18(19)13-9-6-7-10-16-20(21)22-2/h6,9,18-19H,3-5,7-8,10-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate has a molecular weight of 340.57 g/mol, XLogP of 6.15, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 54215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).