propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C25H44O5 — CID 3777

IUPACpropan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3
InChIKeyXXUPXHKCPIKWLR-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.12
Rot. Bonds16

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

propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 3777) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
PubChem CID3777
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3
InChIKeyXXUPXHKCPIKWLR-UHFFFAOYSA-N
XLogP5.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
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

Dinoprost
CID 5280363
Misoprostol
CID 5282381
6-Ketoprostaglandin F1 alpha
CID 5280888
Unoprostone
CID 5311236
Isopropyl Unoprostone
CID 5282175
13,14-dihydro-15-keto-PGF2alpha
CID 5283039
13,14-dihydro-15-keto-PGE2
CID 5280711
Carboprost
CID 5281075
11-Epiprostaglandin F2alpha
CID 5280886
PGF1alpha
CID 5280939
Prostaglandin F2alpha methyl ester
CID 5283102
15-keto-PGF2alpha
CID 5280887

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 3777) is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The InChIKey is XXUPXHKCPIKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3.
What are the key properties of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 424.62 g/mol, XLogP of 5.12, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 3777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).