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

C25H46O5P2 — CID 21031321

IUPACpropan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(OP)CC(OP)C1C/C=C/CCCC(=O)OC(C)C
InChIInChI=1S/C25H46O5P2/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(29-31)18-24(22)30-32)14-11-8-9-12-15-25(27)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18,31-32H2,1-3H3/b11-8+
InChIKeyQPAQRNITAIBNEM-DHZHZOJOSA-N
MW488.59 g/mol
LogP6.75
Rot. Bonds18

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

propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate (PubChem CID 21031321) has the molecular formula C25H46O5P2 and a molecular weight of 488.59 g/mol. Its IUPAC name is propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
PubChem CID21031321
Molecular FormulaC25H46O5P2
Molecular Weight488.59 g/mol
Exact Mass488.28
IUPAC Namepropan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
SMILESCCCCCCCC(=O)CCC1C(OP)CC(OP)C1C/C=C/CCCC(=O)OC(C)C
InChIInChI=1S/C25H46O5P2/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(29-31)18-24(22)30-32)14-11-8-9-12-15-25(27)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18,31-32H2,1-3H3/b11-8+
InChIKeyQPAQRNITAIBNEM-DHZHZOJOSA-N
XLogP6.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.75
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

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
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
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
propan-2-yl (E)-dodec-5-enoate
CID 91750680
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
1-(3-hydroxycyclopentyl)decan-3-one;methanol;propan-2-yl (Z)-hept-5-enoate
CID 142233094
propan-2-yl (E)-7-[2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031323

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate (CID 21031321) is propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CCC1C(OP)CC(OP)C1C/C=C/CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
The InChIKey is QPAQRNITAIBNEM-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H46O5P2/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(29-31)18-24(22)30-32)14-11-8-9-12-15-25(27)28-19(2)3/h8,11,19,21-24H,4-7,9-10,12-18,31-32H2,1-3H3/b11-8+.
What are the key properties of propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate?
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 488.59 g/mol, XLogP of 6.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 21031321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).