(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal

C21H34O4 — CID 173421690

IUPAC(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CC(C)C(O)(O)C=O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-12-18-14-15-20(23)19(18)13-10-9-11-17(2)21(24,25)16-22/h8-10,12,16-19,24-25H,3-7,11,13-15H2,1-2H3/b10-9-,12-8+/t17?,18-,19+/m0/s1
InChIKeyRAMKTIVBMYBEJK-FWUFNOIKSA-N
MW350.50 g/mol
LogP3.96
Rot. Bonds12

About (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal

(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal (PubChem CID 173421690) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal.

Molecular Properties

Compound Name(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
PubChem CID173421690
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CC(C)C(O)(O)C=O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-12-18-14-15-20(23)19(18)13-10-9-11-17(2)21(24,25)16-22/h8-10,12,16-19,24-25H,3-7,11,13-15H2,1-2H3/b10-9-,12-8+/t17?,18-,19+/m0/s1
InChIKeyRAMKTIVBMYBEJK-FWUFNOIKSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal 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

trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
(Z)-7-[(1S,2S)-2-(3-ethyl-3-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 163670021
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88845303
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
trans-(2R,3R)-3-(4-ethenyldec-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57128136
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal?
The IUPAC name of (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal (CID 173421690) is (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal.
What is the SMILES notation for (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal?
The canonical SMILES for (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CC(C)C(O)(O)C=O.
What is the InChIKey of (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal?
The InChIKey is RAMKTIVBMYBEJK-FWUFNOIKSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-12-18-14-15-20(23)19(18)13-10-9-11-17(2)21(24,25)16-22/h8-10,12,16-19,24-25H,3-7,11,13-15H2,1-2H3/b10-9-,12-8+/t17?,18-,19+/m0/s1.
What are the key properties of (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal?
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal has a molecular weight of 350.50 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal is sourced from PubChem (CID 173421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).