propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate

C29H52O5 — CID 91303406

IUPACpropan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
SMILESCCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1CC=CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C29H52O5/c1-4-5-6-11-14-17-24(30)20-21-26-25(27(31)22-28(26)32)18-15-12-9-7-8-10-13-16-19-29(33)34-23(2)3/h12,15,23,25-28,31-32H,4-11,13-14,16-22H2,1-3H3/t25?,26-,27?,28?/m1/s1
InChIKeyKQIUPQZUKQOKAI-MNKIWLFQSA-N
MW480.73 g/mol
LogP6.68
Rot. Bonds20

About propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate

propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate (PubChem CID 91303406) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate.

Molecular Properties

Compound Namepropan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
PubChem CID91303406
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Namepropan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
SMILESCCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1CC=CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C29H52O5/c1-4-5-6-11-14-17-24(30)20-21-26-25(27(31)22-28(26)32)18-15-12-9-7-8-10-13-16-19-29(33)34-23(2)3/h12,15,23,25-28,31-32H,4-11,13-14,16-22H2,1-3H3/t25?,26-,27?,28?/m1/s1
InChIKeyKQIUPQZUKQOKAI-MNKIWLFQSA-N
XLogP6.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 56.68
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

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 7-[5-hydroxy-3-methoxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123746216
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
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
propan-2-yl (E)-7-[2-(3-oxodecyl)-3,5-bis(phosphanyloxy)cyclopentyl]hept-5-enoate
CID 21031321
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
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 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate?
The IUPAC name of propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate (CID 91303406) is propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate.
What is the SMILES notation for propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate?
The canonical SMILES for propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate is CCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1CC=CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate?
The InChIKey is KQIUPQZUKQOKAI-MNKIWLFQSA-N. The full InChI is InChI=1S/C29H52O5/c1-4-5-6-11-14-17-24(30)20-21-26-25(27(31)22-28(26)32)18-15-12-9-7-8-10-13-16-19-29(33)34-23(2)3/h12,15,23,25-28,31-32H,4-11,13-14,16-22H2,1-3H3/t25?,26-,27?,28?/m1/s1.
What are the key properties of propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate?
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate has a molecular weight of 480.73 g/mol, XLogP of 6.68, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate is sourced from PubChem (CID 91303406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).