methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate

C22H38O2 — CID 57236401

IUPACmethyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h9,13-14,20-21H,4-8,10-12,15-18H2,1-3H3/t20-,21+/m0/s1
InChIKeyADNOXSIFVRHQBA-LEWJYISDSA-N
MW334.54 g/mol
LogP6.61
Rot. Bonds12

About methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate

methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate (PubChem CID 57236401) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate
PubChem CID57236401
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Namemethyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC
InChIInChI=1S/C22H38O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h9,13-14,20-21H,4-8,10-12,15-18H2,1-3H3/t20-,21+/m0/s1
InChIKeyADNOXSIFVRHQBA-LEWJYISDSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate (CID 57236401) is methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate is CCCCCCC=C[C@H]1CCC[C@@H]1CC(C)=CCCCC(=O)OC.
What is the InChIKey of methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate?
The InChIKey is ADNOXSIFVRHQBA-LEWJYISDSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h9,13-14,20-21H,4-8,10-12,15-18H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate?
methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate has a molecular weight of 334.54 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 57236401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).