propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate

C19H30O4 — CID 129189371

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)=C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C19H30O4/c1-13(2)11-16-15(17(20)12-18(16)21)9-7-5-6-8-10-19(22)23-14(3)4/h5,7,11,14-16,18,21H,6,8-10,12H2,1-4H3/b7-5-/t15-,16-,18-/m1/s1
InChIKeyJHYZCEVWOKUPMZ-CXOLOQPISA-N
MW322.45 g/mol
LogP3.59
Rot. Bonds8

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 129189371) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID129189371
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)=C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C19H30O4/c1-13(2)11-16-15(17(20)12-18(16)21)9-7-5-6-8-10-19(22)23-14(3)4/h5,7,11,14-16,18,21H,6,8-10,12H2,1-4H3/b7-5-/t15-,16-,18-/m1/s1
InChIKeyJHYZCEVWOKUPMZ-CXOLOQPISA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate (CID 129189371) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate is CC(C)=C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is JHYZCEVWOKUPMZ-CXOLOQPISA-N. The full InChI is InChI=1S/C19H30O4/c1-13(2)11-16-15(17(20)12-18(16)21)9-7-5-6-8-10-19(22)23-14(3)4/h5,7,11,14-16,18,21H,6,8-10,12H2,1-4H3/b7-5-/t15-,16-,18-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 322.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 129189371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).