6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid

C21H35NO4 — CID 172862803

IUPAC6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid
SMILESCC(O)(C=CC1CCC(O)C1CCCCCC(=O)O)CCCCCC#N
InChIInChI=1S/C21H35NO4/c1-21(26,14-7-2-3-8-16-22)15-13-17-11-12-19(23)18(17)9-5-4-6-10-20(24)25/h13,15,17-19,23,26H,2-12,14H2,1H3,(H,24,25)
InChIKeyZOUGFEGDJXXMHZ-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.19
Rot. Bonds13

About 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid

6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid (PubChem CID 172862803) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid
PubChem CID172862803
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid
SMILESCC(O)(C=CC1CCC(O)C1CCCCCC(=O)O)CCCCCC#N
InChIInChI=1S/C21H35NO4/c1-21(26,14-7-2-3-8-16-22)15-13-17-11-12-19(23)18(17)9-5-4-6-10-20(24)25/h13,15,17-19,23,26H,2-12,14H2,1H3,(H,24,25)
InChIKeyZOUGFEGDJXXMHZ-UHFFFAOYSA-N
XLogP4.19
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
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

6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(Z)-7-[(1R,2R,5S)-2-[(E)-4-cyclopentyl-3-hydroxy-3-methylbut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 70613609
7-[(1S,2S,5R)-2-cyclohexyl-5-hydroxycyclopentyl]heptanoic acid
CID 102007417
8-[2-hydroxy-5-[(E)-3-hydroxynon-1-enyl]cyclopentyl]oct-6-ynoic acid
CID 21403608
5-[(2S,3aR,4R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-3-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810203
6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
[8-[(1R,2R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-hydroxycyclopentyl]-2-oxooctyl] acetate
CID 57000901

Frequently Asked Questions

What is the IUPAC name of 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid?
The IUPAC name of 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid (CID 172862803) is 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid?
The canonical SMILES for 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid is CC(O)(C=CC1CCC(O)C1CCCCCC(=O)O)CCCCCC#N.
What is the InChIKey of 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid?
The InChIKey is ZOUGFEGDJXXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-21(26,14-7-2-3-8-16-22)15-13-17-11-12-19(23)18(17)9-5-4-6-10-20(24)25/h13,15,17-19,23,26H,2-12,14H2,1H3,(H,24,25).
What are the key properties of 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid?
6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid has a molecular weight of 365.51 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(8-cyano-3-hydroxy-3-methyloct-1-enyl)-5-hydroxycyclopentyl]hexanoic acid is sourced from PubChem (CID 172862803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).