5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid

C26H44O6 — CID 59659751

IUPAC5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCC(/C=C\C2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O
InChIInChI=1S/C26H44O6/c1-25(2,23(29)30)15-5-7-17-9-11-19(21(17)27)13-14-20-12-10-18(22(20)28)8-6-16-26(3,4)24(31)32/h13-14,17-22,27-28H,5-12,15-16H2,1-4H3,(H,29,30)(H,31,32)/b14-13-
InChIKeyRLQKEGKIIIZJLQ-YPKPFQOOSA-N
MW452.63 g/mol
LogP4.88
Rot. Bonds12

About 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid

5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid (PubChem CID 59659751) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
PubChem CID59659751
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCC(/C=C\C2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O
InChIInChI=1S/C26H44O6/c1-25(2,23(29)30)15-5-7-17-9-11-19(21(17)27)13-14-20-12-10-18(22(20)28)8-6-16-26(3,4)24(31)32/h13-14,17-22,27-28H,5-12,15-16H2,1-4H3,(H,29,30)(H,31,32)/b14-13-
InChIKeyRLQKEGKIIIZJLQ-YPKPFQOOSA-N
XLogP4.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid (CID 59659751) is 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid is CC(C)(CCCC1CCC(/C=C\C2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O.
What is the InChIKey of 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The InChIKey is RLQKEGKIIIZJLQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C26H44O6/c1-25(2,23(29)30)15-5-7-17-9-11-19(21(17)27)13-14-20-12-10-18(22(20)28)8-6-16-26(3,4)24(31)32/h13-14,17-22,27-28H,5-12,15-16H2,1-4H3,(H,29,30)(H,31,32)/b14-13-.
What are the key properties of 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid has a molecular weight of 452.63 g/mol, XLogP of 4.88, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 59659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).