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

C27H48O6 — CID 59659589

IUPAC5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCC(CCCC2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O
InChIInChI=1S/C27H48O6/c1-26(2,24(30)31)16-6-10-20-14-12-18(22(20)28)8-5-9-19-13-15-21(23(19)29)11-7-17-27(3,4)25(32)33/h18-23,28-29H,5-17H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyUYGUOVRXXLNVMW-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.49
Rot. Bonds14

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

5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid (PubChem CID 59659589) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
PubChem CID59659589
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCC1CCC(CCCC2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O
InChIInChI=1S/C27H48O6/c1-26(2,24(30)31)16-6-10-20-14-12-18(22(20)28)8-5-9-19-13-15-21(23(19)29)11-7-17-27(3,4)25(32)33/h18-23,28-29H,5-17H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyUYGUOVRXXLNVMW-UHFFFAOYSA-N
XLogP5.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid (CID 59659589) is 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid is CC(C)(CCCC1CCC(CCCC2CCC(CCCC(C)(C)C(=O)O)C2O)C1O)C(=O)O.
What is the InChIKey of 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
The InChIKey is UYGUOVRXXLNVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-26(2,24(30)31)16-6-10-20-14-12-18(22(20)28)8-5-9-19-13-15-21(23(19)29)11-7-17-27(3,4)25(32)33/h18-23,28-29H,5-17H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid?
5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid has a molecular weight of 468.68 g/mol, XLogP of 5.49, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 59659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).