(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid

C23H38O5 — CID 70251780

IUPAC(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1[C@H](OCC)CC(=O)[C@@H]1C/C=C\CCC(OC)C(=O)O
InChIInChI=1S/C23H38O5/c1-4-6-7-8-9-11-15-19-18(20(24)17-22(19)28-5-2)14-12-10-13-16-21(27-3)23(25)26/h10-12,15,18-19,21-22H,4-9,13-14,16-17H2,1-3H3,(H,25,26)/b12-10-,15-11+/t18-,19-,21?,22-/m1/s1
InChIKeyXNLFDIYWNYSJDA-SRJROOJXSA-N
MW394.55 g/mol
LogP4.95
Rot. Bonds15

About (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid

(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid (PubChem CID 70251780) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid
PubChem CID70251780
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1[C@H](OCC)CC(=O)[C@@H]1C/C=C\CCC(OC)C(=O)O
InChIInChI=1S/C23H38O5/c1-4-6-7-8-9-11-15-19-18(20(24)17-22(19)28-5-2)14-12-10-13-16-21(27-3)23(25)26/h10-12,15,18-19,21-22H,4-9,13-14,16-17H2,1-3H3,(H,25,26)/b12-10-,15-11+/t18-,19-,21?,22-/m1/s1
InChIKeyXNLFDIYWNYSJDA-SRJROOJXSA-N
XLogP4.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.95
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

(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 56610729
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(2R,3R,4R)-2-[(Z)-7-(1-ethoxyethoxy)hept-2-enyl]-4-phenylmethoxy-3-[(E,3S)-3-phenylmethoxyoct-1-enyl]cyclopentan-1-one
CID 10930011
(Z)-2-hydroxy-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,5Z)-octa-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91873697
(Z)-7-[(2R)-3-[4-(2-amino-2-carboxyethyl)-2H-imidazol-1-ium-1-yl]-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 59881730
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid (CID 70251780) is (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid is CCCCCC/C=C/[C@H]1[C@H](OCC)CC(=O)[C@@H]1C/C=C\CCC(OC)C(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid?
The InChIKey is XNLFDIYWNYSJDA-SRJROOJXSA-N. The full InChI is InChI=1S/C23H38O5/c1-4-6-7-8-9-11-15-19-18(20(24)17-22(19)28-5-2)14-12-10-13-16-21(27-3)23(25)26/h10-12,15,18-19,21-22H,4-9,13-14,16-17H2,1-3H3,(H,25,26)/b12-10-,15-11+/t18-,19-,21?,22-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid has a molecular weight of 394.55 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-3-ethoxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2-methoxyhept-5-enoic acid is sourced from PubChem (CID 70251780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).