(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid

C20H30O3 — CID 56927912

IUPAC(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1/C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1
InChIKeyWPAYHTRLEHKDHP-UBEAGDKLSA-N
MW318.46 g/mol
LogP4.80
Rot. Bonds11

About (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 56927912) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID56927912
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1/C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1
InChIKeyWPAYHTRLEHKDHP-UBEAGDKLSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid (CID 56927912) is (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC/C=C/C=C1/C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is WPAYHTRLEHKDHP-UBEAGDKLSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 318.46 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 56927912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).