2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol

C24H38O5 — CID 144642167

IUPAC2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
SMILESCCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.CO
InChIInChI=1S/C23H34O4.CH4O/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26;1-2/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26);2H,1H3
InChIKeyCQQNJVFBMYFZGD-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.22
Rot. Bonds10

About 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol

2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol (PubChem CID 144642167) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol.

Molecular Properties

Compound Name2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
PubChem CID144642167
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
SMILESCCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.CO
InChIInChI=1S/C23H34O4.CH4O/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26;1-2/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26);2H,1H3
InChIKeyCQQNJVFBMYFZGD-UHFFFAOYSA-N
XLogP4.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156644886
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
CID 155445021
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
oxolan-3-yl 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 123882256
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530150
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2R)-2-hydroxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139736
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
CID 155132351
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol?
The IUPAC name of 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol (CID 144642167) is 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol.
What is the SMILES notation for 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol?
The canonical SMILES for 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol is CCCCCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.CO.
What is the InChIKey of 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol?
The InChIKey is CQQNJVFBMYFZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4.CH4O/c1-2-3-4-7-19(24)12-11-16-9-10-18-14-21-17(13-20(16)18)6-5-8-22(21)27-15-23(25)26;1-2/h5-6,8,16,18-20,24H,2-4,7,9-15H2,1H3,(H,25,26);2H,1H3.
What are the key properties of 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol?
2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol has a molecular weight of 406.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol is sourced from PubChem (CID 144642167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).