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

C26H46O5 — CID 123746216

IUPACpropan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(OC)CC(O)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C26H46O5/c1-5-6-7-8-11-14-21(27)17-18-23-22(24(28)19-25(23)30-4)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-25,28H,5-8,10-11,13-19H2,1-4H3
InChIKeyPTDALFQMZGGHSX-UHFFFAOYSA-N
MW438.65 g/mol
LogP5.78
Rot. Bonds17

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

propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 123746216) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
PubChem CID123746216
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Namepropan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(OC)CC(O)C1CC=CCCCC(=O)OC(C)C
InChIInChI=1S/C26H46O5/c1-5-6-7-8-11-14-21(27)17-18-23-22(24(28)19-25(23)30-4)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-25,28H,5-8,10-11,13-19H2,1-4H3
InChIKeyPTDALFQMZGGHSX-UHFFFAOYSA-N
XLogP5.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
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 (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
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
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
sodium;deuterio-fluoro-iodomethane;1-[(1R,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-bis(tritiophosphanyloxy)cyclopentyl]decan-3-one;1-[(1R,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dihydroxycyclopentyl]decan-3-one;methane;(Z)-7-[(2R,3R,5S)-2-(3-oxodecyl)-3,5-bis(tritiophosphanyloxy)cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(2R,3R,5S)-2-(3-oxodecyl)-3,5-bis(tritiophosphanyloxy)cyclopentyl]hept-5-enoate;tritium monohydride;hydroxide
CID 157168708
methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate
CID 159241259

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 123746216) is propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CCC1C(OC)CC(O)C1CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
The InChIKey is PTDALFQMZGGHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5/c1-5-6-7-8-11-14-21(27)17-18-23-22(24(28)19-25(23)30-4)15-12-9-10-13-16-26(29)31-20(2)3/h9,12,20,22-25,28H,5-8,10-11,13-19H2,1-4H3.
What are the key properties of propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 438.65 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 123746216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).