5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid

C28H50O5 — CID 142927937

IUPAC5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C=O)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)C2O)C1O
InChIInChI=1S/C28H50O5/c1-27(2,19-29)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)26(32)33/h19-25,30-31H,5-18H2,1-4H3,(H,32,33)
InChIKeyDURFBBHUBDEYKC-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.00
Rot. Bonds13

About 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid

5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid (PubChem CID 142927937) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid
PubChem CID142927937
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C=O)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)C2O)C1O
InChIInChI=1S/C28H50O5/c1-27(2,19-29)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)26(32)33/h19-25,30-31H,5-18H2,1-4H3,(H,32,33)
InChIKeyDURFBBHUBDEYKC-UHFFFAOYSA-N
XLogP6.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic 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

5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
CID 59659589
5-[3-[(Z)-2-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]ethenyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
CID 59659751
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
CID 59659507
6-[2-hydroxy-3-[2-[2-hydroxy-3-(5-methoxy-5-methylhexyl)cyclohexyl]phenyl]cyclohexyl]-2,2-dimethylhexanoic acid
CID 67518700
6-[5-[3-[5-(5-carboxy-5-methylhexyl)-3,6-dihydroxycyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[3-[3-[3-(5-carboxy-5-methylhexyl)-2-hydroxycyclohexyl]propyl]-2-hydroxycyclohexyl]-2,2-dimethylhexanoic acid;6-[5-[3-[5-(5-carboxy-5-methylhexyl)-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[5-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;2-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-6-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-2,5-diene-1,4-diol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-4,4-dimethylcyclohexa-2,5-dien-1-ol;6-[6-hydroxy-5-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid
CID 157281566
5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
CID 20633523
4-(cyclobutylamino)-2,2-dimethylbutanoic acid
CID 115221054
bicyclo[2.2.0]hexane;2,2-dimethylhexanedioic acid
CID 66701484
2,2-dimethyl-7-oxoheptanoic acid
CID 150937186
5-(3-ethenyl-2-oxocyclopentyl)-2,2-dimethylpentanoic acid
CID 141053008
2,2-dimethyl-6-oxoheptanoic acid
CID 3083567
2,2-dimethyl-4-[(2-methylcyclopentyl)methylamino]-4-oxobutanoic acid
CID 107416703

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid (CID 142927937) is 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid is CC(C)(C=O)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)C2O)C1O.
What is the InChIKey of 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid?
The InChIKey is DURFBBHUBDEYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-27(2,19-29)17-7-13-20-9-5-11-22(24(20)30)15-16-23-12-6-10-21(25(23)31)14-8-18-28(3,4)26(32)33/h19-25,30-31H,5-18H2,1-4H3,(H,32,33).
What are the key properties of 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid?
5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid has a molecular weight of 466.70 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 142927937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).