methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate

C21H32O4 — CID 612546

IUPACmethyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1
InChIInChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3
InChIKeyNRVBCMCVYOLSIM-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.43
Rot. Bonds12

About methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate

methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 612546) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID612546
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCCC(O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1
InChIInChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3
InChIKeyNRVBCMCVYOLSIM-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.43
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'}

Analyze methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate with MolForge

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Related Compounds

ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 162991023
CID 6329892
CID 6329892
(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
CID 163195144
trimethylsilyl (Z)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
CID 21160102
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
methyl 7-[2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
CID 90470265
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5Z,8S,9R,10E)-8-acetyl-9-(dimethoxymethyl)-12-hydroxyheptadeca-5,10-dienoate
CID 11750278
methyl (Z)-undec-5-enoate
CID 11469683

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate (CID 612546) is methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate is CCCCCC(O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is NRVBCMCVYOLSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3.
What are the key properties of methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 612546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).