methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate

C23H36O4 — CID 57252041

IUPACmethyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
SMILESCCCCCCC=C[C@H]1C=C[C@H](CC)[C@@H]1CC=C=CCC(O)(O)C(=O)OC
InChIInChI=1S/C23H36O4/c1-4-6-7-8-9-11-14-20-17-16-19(5-2)21(20)15-12-10-13-18-23(25,26)22(24)27-3/h11-14,16-17,19-21,25-26H,4-9,15,18H2,1-3H3/t10?,19-,20-,21-/m0/s1
InChIKeyHYINNHBHCQIBJF-OQQHKOOGSA-N
MW376.54 g/mol
LogP4.69
Rot. Bonds12

About methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate

methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate (PubChem CID 57252041) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
PubChem CID57252041
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
SMILESCCCCCCC=C[C@H]1C=C[C@H](CC)[C@@H]1CC=C=CCC(O)(O)C(=O)OC
InChIInChI=1S/C23H36O4/c1-4-6-7-8-9-11-14-20-17-16-19(5-2)21(20)15-12-10-13-18-23(25,26)22(24)27-3/h11-14,16-17,19-21,25-26H,4-9,15,18H2,1-3H3/t10?,19-,20-,21-/m0/s1
InChIKeyHYINNHBHCQIBJF-OQQHKOOGSA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate with MolForge

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Related Compounds

methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
CID 57050062
4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene
CID 123654587
dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
CID 101219652
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
CID 11415174
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
2-hydroxy-3-methyl-7-[(1R,2S)-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57271561
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate (CID 57252041) is methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate is CCCCCCC=C[C@H]1C=C[C@H](CC)[C@@H]1CC=C=CCC(O)(O)C(=O)OC.
What is the InChIKey of methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate?
The InChIKey is HYINNHBHCQIBJF-OQQHKOOGSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-6-7-8-9-11-14-20-17-16-19(5-2)21(20)15-12-10-13-18-23(25,26)22(24)27-3/h11-14,16-17,19-21,25-26H,4-9,15,18H2,1-3H3/t10?,19-,20-,21-/m0/s1.
What are the key properties of methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate?
methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate has a molecular weight of 376.54 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate is sourced from PubChem (CID 57252041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).