methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate

C21H32O3 — CID 144818188

IUPACmethyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\CCC/C=C1/C(O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-11-14-19-18(16-17-20(19)22)13-10-8-9-12-15-21(23)24-2/h4-5,8,10,14,16-18,20,22H,3,6-7,9,11-13,15H2,1-2H3/b5-4-,10-8-,19-14+/t18-,20?/m0/s1
InChIKeyXUPMEMFGINGJEY-KKJLJOHMSA-N
MW332.48 g/mol
LogP4.89
Rot. Bonds11

About methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 144818188) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate
PubChem CID144818188
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate
SMILESCC/C=C\CCC/C=C1/C(O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-11-14-19-18(16-17-20(19)22)13-10-8-9-12-15-21(23)24-2/h4-5,8,10,14,16-18,20,22H,3,6-7,9,11-13,15H2,1-2H3/b5-4-,10-8-,19-14+/t18-,20?/m0/s1
InChIKeyXUPMEMFGINGJEY-KKJLJOHMSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate with MolForge

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Related Compounds

methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl dodeca-6,9-dienoate
CID 123311078
methyl (Z)-octadec-15-enoate
CID 12963319
methyl dec-5-enoate
CID 54534253
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
CID 144818111

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate (CID 144818188) is methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate is CC/C=C\CCC/C=C1/C(O)C=C[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is XUPMEMFGINGJEY-KKJLJOHMSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-11-14-19-18(16-17-20(19)22)13-10-8-9-12-15-21(23)24-2/h4-5,8,10,14,16-18,20,22H,3,6-7,9,11-13,15H2,1-2H3/b5-4-,10-8-,19-14+/t18-,20?/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 332.48 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-4-hydroxy-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 144818188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).