2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid

C23H38O3 — CID 88848239

IUPAC2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C=CC=C(O)C(C)=C(CC)C(=O)O
InChIInChI=1S/C23H38O3/c1-4-6-7-8-9-10-13-19-14-11-15-20(19)16-12-17-22(24)18(3)21(5-2)23(25)26/h12,16-17,19-20,24H,4-11,13-15H2,1-3H3,(H,25,26)/t19-,20+/m0/s1
InChIKeyYFALQYGOFNPAHU-VQTJNVASSA-N
MW362.55 g/mol
LogP6.96
Rot. Bonds12

About 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid

2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid (PubChem CID 88848239) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid
PubChem CID88848239
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C=CC=C(O)C(C)=C(CC)C(=O)O
InChIInChI=1S/C23H38O3/c1-4-6-7-8-9-10-13-19-14-11-15-20(19)16-12-17-22(24)18(3)21(5-2)23(25)26/h12,16-17,19-20,24H,4-11,13-15H2,1-3H3,(H,25,26)/t19-,20+/m0/s1
InChIKeyYFALQYGOFNPAHU-VQTJNVASSA-N
XLogP6.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid?
The IUPAC name of 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid (CID 88848239) is 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid is CCCCCCCC[C@H]1CCC[C@@H]1C=CC=C(O)C(C)=C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid?
The InChIKey is YFALQYGOFNPAHU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-6-7-8-9-10-13-19-14-11-15-20(19)16-12-17-22(24)18(3)21(5-2)23(25)26/h12,16-17,19-20,24H,4-11,13-15H2,1-3H3,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid?
2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid has a molecular weight of 362.55 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-3-methyl-7-[(1S,2S)-2-octylcyclopentyl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88848239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).