butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C27H38O4 — CID 59096047

IUPACbutan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCC(C)OC(=O)CCC/C=C\CC1C(=O)C=CC1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C27H38O4/c1-3-21(2)31-27(30)14-10-5-4-9-13-25-23(17-20-26(25)29)16-19-24(28)18-15-22-11-7-6-8-12-22/h4,6-9,11-12,17,20-21,23-25,28H,3,5,10,13-16,18-19H2,1-2H3/b9-4-/t21?,23?,24-,25?/m0/s1
InChIKeyCKWURUQDPZLWDM-PZJAKFRPSA-N
MW426.60 g/mol
LogP5.59
Rot. Bonds14

About butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 59096047) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namebutan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID59096047
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Namebutan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCC(C)OC(=O)CCC/C=C\CC1C(=O)C=CC1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C27H38O4/c1-3-21(2)31-27(30)14-10-5-4-9-13-25-23(17-20-26(25)29)16-19-24(28)18-15-22-11-7-6-8-12-22/h4,6-9,11-12,17,20-21,23-25,28H,3,5,10,13-16,18-19H2,1-2H3/b9-4-/t21?,23?,24-,25?/m0/s1
InChIKeyCKWURUQDPZLWDM-PZJAKFRPSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

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 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
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,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
CID 162018708
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
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
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 59096047) is butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCC(C)OC(=O)CCC/C=C\CC1C(=O)C=CC1CC[C@@H](O)CCc1ccccc1.
What is the InChIKey of butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is CKWURUQDPZLWDM-PZJAKFRPSA-N. The full InChI is InChI=1S/C27H38O4/c1-3-21(2)31-27(30)14-10-5-4-9-13-25-23(17-20-26(25)29)16-19-24(28)18-15-22-11-7-6-8-12-22/h4,6-9,11-12,17,20-21,23-25,28H,3,5,10,13-16,18-19H2,1-2H3/b9-4-/t21?,23?,24-,25?/m0/s1.
What are the key properties of butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 426.60 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 59096047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).