methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

C21H36O4 — CID 14214746

IUPACmethyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)/C=C/C1CCC(O)C1C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H36O4/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/h5,8,13,15,17-20,22-23H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5+,15-13+
InChIKeyXDPLDMFZPUJZBL-OYAMYSJUSA-N
MW352.52 g/mol
LogP4.16
Rot. Bonds12

About methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 14214746) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID14214746
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(O)/C=C/C1CCC(O)C1C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H36O4/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/h5,8,13,15,17-20,22-23H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5+,15-13+
InChIKeyXDPLDMFZPUJZBL-OYAMYSJUSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
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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Related Compounds

methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
CID 91064266
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
2-(7-aminohept-6-enyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-ol
CID 70116464

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 14214746) is methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC(O)/C=C/C1CCC(O)C1C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is XDPLDMFZPUJZBL-OYAMYSJUSA-N. The full InChI is InChI=1S/C21H36O4/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/h5,8,13,15,17-20,22-23H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5+,15-13+.
What are the key properties of methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 352.52 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 14214746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).