7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid

C21H36O5 — CID 54126632

IUPAC7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid
SMILESCCOCC(C)(C)C(O)C=C[C@@H]1CC[C@@H](O)[C@@H]1CCC=CCCC(=O)O
InChIInChI=1S/C21H36O5/c1-4-26-15-21(2,3)19(23)14-12-16-11-13-18(22)17(16)9-7-5-6-8-10-20(24)25/h5-6,12,14,16-19,22-23H,4,7-11,13,15H2,1-3H3,(H,24,25)/t16-,17+,18+,19?/m0/s1
InChIKeyNRKJXSKNYCFNAO-JCIRIWACSA-N
MW368.51 g/mol
LogP3.55
Rot. Bonds12

About 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid

7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid (PubChem CID 54126632) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid
PubChem CID54126632
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid
SMILESCCOCC(C)(C)C(O)C=C[C@@H]1CC[C@@H](O)[C@@H]1CCC=CCCC(=O)O
InChIInChI=1S/C21H36O5/c1-4-26-15-21(2,3)19(23)14-12-16-11-13-18(22)17(16)9-7-5-6-8-10-20(24)25/h5-6,12,14,16-19,22-23H,4,7-11,13,15H2,1-3H3,(H,24,25)/t16-,17+,18+,19?/m0/s1
InChIKeyNRKJXSKNYCFNAO-JCIRIWACSA-N
XLogP3.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
7-[2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 78074189
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
6-[2-hydroxy-5-(3-oxohex-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57284692
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844
methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
CID 54275265
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
CID 178066654
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid (CID 54126632) is 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid is CCOCC(C)(C)C(O)C=C[C@@H]1CC[C@@H](O)[C@@H]1CCC=CCCC(=O)O.
What is the InChIKey of 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid?
The InChIKey is NRKJXSKNYCFNAO-JCIRIWACSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-26-15-21(2,3)19(23)14-12-16-11-13-18(22)17(16)9-7-5-6-8-10-20(24)25/h5-6,12,14,16-19,22-23H,4,7-11,13,15H2,1-3H3,(H,24,25)/t16-,17+,18+,19?/m0/s1.
What are the key properties of 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid?
7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5R)-2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 54126632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).