propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C26H44O5 — CID 123424292

IUPACpropan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(=O)CC(OC)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C26H44O5/c1-5-6-7-8-11-14-21(27)17-18-22-23(25(30-4)19-24(22)28)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-23,25H,5-8,10-11,13-19H2,1-4H3
InChIKeyVNURXEGNTWWUPT-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.98
Rot. Bonds17

About propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 123424292) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
PubChem CID123424292
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namepropan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(=O)CC(OC)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C26H44O5/c1-5-6-7-8-11-14-21(27)17-18-22-23(25(30-4)19-24(22)28)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-23,25H,5-8,10-11,13-19H2,1-4H3
InChIKeyVNURXEGNTWWUPT-UHFFFAOYSA-N
XLogP5.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 66624070
methyl 7-[(1R)-5-oxo-2-(3-oxooctyl)-3-sulfanylidenecyclopentyl]hept-5-enoate
CID 91143014
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
CID 142057621
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 123424292) is propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CCC1C(=O)CC(OC)C1CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The InChIKey is VNURXEGNTWWUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-5-6-7-8-11-14-21(27)17-18-22-23(25(30-4)19-24(22)28)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-23,25H,5-8,10-11,13-19H2,1-4H3.
What are the key properties of propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 436.63 g/mol, XLogP of 5.98, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 123424292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).