methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C23H40O5 — CID 20771051

IUPACmethyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)CCC1C(C/C=C/CCCC(=O)OC)C(=O)C(C)(C)C1O
InChIInChI=1S/C23H40O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,17-19,22,24,27H,5-6,8-9,11-16H2,1-4H3/b10-7+
InChIKeyNUIIMVJFVZXVKT-JXMROGBWSA-N
MW396.57 g/mol
LogP4.20
Rot. Bonds13

About methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 20771051) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID20771051
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)CCC1C(C/C=C/CCCC(=O)OC)C(=O)C(C)(C)C1O
InChIInChI=1S/C23H40O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,17-19,22,24,27H,5-6,8-9,11-16H2,1-4H3/b10-7+
InChIKeyNUIIMVJFVZXVKT-JXMROGBWSA-N
XLogP4.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 123795448
methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
CID 70621342
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58351123
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 20771051) is methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CCCCCC(O)CCC1C(C/C=C/CCCC(=O)OC)C(=O)C(C)(C)C1O.
What is the InChIKey of methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is NUIIMVJFVZXVKT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,17-19,22,24,27H,5-6,8-9,11-16H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 20771051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).