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

C26H44O4 — CID 70519486

IUPACmethyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C26H44O4/c1-3-4-5-6-7-9-15-22-17-14-18-23(22)16-10-8-11-19-24(26(27)28-2)30-25-20-12-13-21-29-25/h8-10,15,22-25H,3-7,11-14,16-21H2,1-2H3/t22-,23-,24?,25?/m0/s1
InChIKeyBGCDBQOWUVYEAL-HHLXFHKQSA-N
MW420.63 g/mol
LogP6.74
Rot. Bonds14

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

methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate (PubChem CID 70519486) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
PubChem CID70519486
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C26H44O4/c1-3-4-5-6-7-9-15-22-17-14-18-23(22)16-10-8-11-19-24(26(27)28-2)30-25-20-12-13-21-29-25/h8-10,15,22-25H,3-7,11-14,16-21H2,1-2H3/t22-,23-,24?,25?/m0/s1
InChIKeyBGCDBQOWUVYEAL-HHLXFHKQSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 154307217
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
(Z)-2-methyl-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 70607428
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928
[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
CID 70607210
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
4-[[(Z)-7-[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoyl]amino]butanoic acid
CID 153363841
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872
7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid
CID 140568678

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate (CID 70519486) is methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate is CCCCCCC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The InChIKey is BGCDBQOWUVYEAL-HHLXFHKQSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-4-5-6-7-9-15-22-17-14-18-23(22)16-10-8-11-19-24(26(27)28-2)30-25-20-12-13-21-29-25/h8-10,15,22-25H,3-7,11-14,16-21H2,1-2H3/t22-,23-,24?,25?/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate has a molecular weight of 420.63 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate is sourced from PubChem (CID 70519486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).