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

C26H40O3 — CID 91445561

IUPACpropan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1CCCC1CCC(O)CCc1ccccc1
InChIInChI=1S/C26H40O3/c1-21(2)29-26(28)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(27)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,21,23-25,27H,4,9-10,13-20H2,1-2H3
InChIKeyJBHXMXZXRMVXEM-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.24
Rot. Bonds13

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

propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 91445561) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
PubChem CID91445561
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namepropan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1CCCC1CCC(O)CCc1ccccc1
InChIInChI=1S/C26H40O3/c1-21(2)29-26(28)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(27)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,21,23-25,27H,4,9-10,13-20H2,1-2H3
InChIKeyJBHXMXZXRMVXEM-UHFFFAOYSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692243
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
CID 70913363
propan-2-yl 7-[(1R,2S)-2-octylcyclopentyl]hept-5-enoate
CID 56632108
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 144918300

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 91445561) is propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1CCCC1CCC(O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The InChIKey is JBHXMXZXRMVXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-21(2)29-26(28)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(27)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,21,23-25,27H,4,9-10,13-20H2,1-2H3.
What are the key properties of propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 400.60 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91445561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).