methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate

C28H48O4 — CID 154307217

IUPACmethyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
SMILESCCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C28H48O4/c1-5-6-20-28(2,3)21-13-17-24-16-12-15-23(24)14-8-7-9-18-25(27(29)30-4)32-26-19-10-11-22-31-26/h7-8,13,17,23-26H,5-6,9-12,14-16,18-22H2,1-4H3/t23-,24+,25?,26?/m0/s1
InChIKeyUFOCONLWMHCXFX-BZPMOENQSA-N
MW448.69 g/mol
LogP7.38
Rot. Bonds14

About methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate

methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate (PubChem CID 154307217) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
PubChem CID154307217
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Namemethyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
SMILESCCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC
InChIInChI=1S/C28H48O4/c1-5-6-20-28(2,3)21-13-17-24-16-12-15-23(24)14-8-7-9-18-25(27(29)30-4)32-26-19-10-11-22-31-26/h7-8,13,17,23-26H,5-6,9-12,14-16,18-22H2,1-4H3/t23-,24+,25?,26?/m0/s1
InChIKeyUFOCONLWMHCXFX-BZPMOENQSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486
3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid
CID 57112859
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
[(Z)-8-[(1R,2S)-2-[(E)-dec-1-enyl]cyclopentyl]-2,2-dihydroxyoct-6-enyl] acetate
CID 70607210
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide
CID 88781156
(Z)-2-methyl-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 70607428
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
8-[(1R,2S)-2-oct-1-enylcyclopentyl]oct-6-en-1-ol
CID 54134891

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate (CID 154307217) is methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate is CCCCC(C)(C)CC=C[C@H]1CCC[C@@H]1CC=CCCC(OC1CCCCO1)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
The InChIKey is UFOCONLWMHCXFX-BZPMOENQSA-N. The full InChI is InChI=1S/C28H48O4/c1-5-6-20-28(2,3)21-13-17-24-16-12-15-23(24)14-8-7-9-18-25(27(29)30-4)32-26-19-10-11-22-31-26/h7-8,13,17,23-26H,5-6,9-12,14-16,18-22H2,1-4H3/t23-,24+,25?,26?/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate?
methyl 7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate has a molecular weight of 448.69 g/mol, XLogP of 7.38, 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-(4,4-dimethyloct-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate is sourced from PubChem (CID 154307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).