(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid

C20H32O4 — CID 70562700

IUPAC(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCOC(C)(C)C(O)C=C[C@H]1C=CC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-4-24-20(2,3)18(21)15-14-17-12-9-11-16(17)10-7-5-6-8-13-19(22)23/h5,7,9,12,14-18,21H,4,6,8,10-11,13H2,1-3H3,(H,22,23)/b7-5-,15-14?/t16-,17+,18?/m0/s1
InChIKeyFVTNURRXIVNTSU-RJLDFIAUSA-N
MW336.47 g/mol
LogP4.11
Rot. Bonds11

About (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 70562700) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID70562700
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCOC(C)(C)C(O)C=C[C@H]1C=CC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-4-24-20(2,3)18(21)15-14-17-12-9-11-16(17)10-7-5-6-8-13-19(22)23/h5,7,9,12,14-18,21H,4,6,8,10-11,13H2,1-3H3,(H,22,23)/b7-5-,15-14?/t16-,17+,18?/m0/s1
InChIKeyFVTNURRXIVNTSU-RJLDFIAUSA-N
XLogP4.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
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

(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70559166
7-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
(E)-7-(5-hydroxycyclopent-2-en-1-yl)hept-5-enoic acid
CID 13427657
(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
CID 57204921
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
(Z)-7-(5-hydroxycyclopent-2-en-1-yl)hept-6-enoic acid
CID 86732970
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid (CID 70562700) is (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid is CCOC(C)(C)C(O)C=C[C@H]1C=CC[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is FVTNURRXIVNTSU-RJLDFIAUSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-24-20(2,3)18(21)15-14-17-12-9-11-16(17)10-7-5-6-8-13-19(22)23/h5,7,9,12,14-18,21H,4,6,8,10-11,13H2,1-3H3,(H,22,23)/b7-5-,15-14?/t16-,17+,18?/m0/s1.
What are the key properties of (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R)-2-(4-ethoxy-3-hydroxy-4-methylpent-1-enyl)cyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70562700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).