(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C25H34O5 — CID 70018196

IUPAC(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCOCc1cccc(C[C@@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)c1
InChIInChI=1S/C25H34O5/c1-2-30-18-20-9-7-8-19(16-20)17-22(26)14-12-21-13-15-24(27)23(21)10-5-3-4-6-11-25(28)29/h3,5,7-9,12,14,16,21-23,26H,2,4,6,10-11,13,15,17-18H2,1H3,(H,28,29)/b5-3-,14-12+/t21-,22-,23+/m0/s1
InChIKeyGRPQZGICOXQKPL-XGEIGSDESA-N
MW414.54 g/mol
LogP4.48
Rot. Bonds13

About (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70018196) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70018196
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCOCc1cccc(C[C@@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)c1
InChIInChI=1S/C25H34O5/c1-2-30-18-20-9-7-8-19(16-20)17-22(26)14-12-21-13-15-24(27)23(21)10-5-3-4-6-11-25(28)29/h3,5,7-9,12,14,16,21-23,26H,2,4,6,10-11,13,15,17-18H2,1H3,(H,28,29)/b5-3-,14-12+/t21-,22-,23+/m0/s1
InChIKeyGRPQZGICOXQKPL-XGEIGSDESA-N
XLogP4.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
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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Related Compounds

7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(2R,3R,4R)-3-[(E,3S)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-hydroxycyclopentan-1-one
CID 59075799
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91006256

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70018196) is (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCOCc1cccc(C[C@@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)c1.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is GRPQZGICOXQKPL-XGEIGSDESA-N. The full InChI is InChI=1S/C25H34O5/c1-2-30-18-20-9-7-8-19(16-20)17-22(26)14-12-21-13-15-24(27)23(21)10-5-3-4-6-11-25(28)29/h3,5,7-9,12,14,16,21-23,26H,2,4,6,10-11,13,15,17-18H2,1H3,(H,28,29)/b5-3-,14-12+/t21-,22-,23+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 414.54 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(E,3R)-4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70018196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).