7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

C21H36O5 — CID 5229711

IUPAC7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O
InChIInChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)
InChIKeyDLJKPYFALUEJCK-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.43
Rot. Bonds12

About 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid (PubChem CID 5229711) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
PubChem CID5229711
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O
InChIInChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)
InChIKeyDLJKPYFALUEJCK-UHFFFAOYSA-N
XLogP3.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.43
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid (CID 5229711) is 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid is CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O.
What is the InChIKey of 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
The InChIKey is DLJKPYFALUEJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25).
What are the key properties of 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?
7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5229711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).