6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

C33H44O4 — CID 57483412

IUPAC6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(OCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C33H44O4/c1-5-33(6-2,29-16-17-30(26(4)24-29)37-22-12-7-9-13-31(34)35)28-15-14-27(25(3)23-28)18-21-32(36)19-10-8-11-20-32/h14-17,23-24,36H,5-13,19-20,22H2,1-4H3,(H,34,35)
InChIKeyPXNRGWAGICIHPX-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.48
Rot. Bonds11

About 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (PubChem CID 57483412) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
PubChem CID57483412
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(OCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C33H44O4/c1-5-33(6-2,29-16-17-30(26(4)24-29)37-22-12-7-9-13-31(34)35)28-15-14-27(25(3)23-28)18-21-32(36)19-10-8-11-20-32/h14-17,23-24,36H,5-13,19-20,22H2,1-4H3,(H,34,35)
InChIKeyPXNRGWAGICIHPX-UHFFFAOYSA-N
XLogP7.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid with MolForge

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Related Compounds

Uvi 3003
CID 44566108
Amg-837
CID 46854655
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CID 57706778
4-(2,4-Bis(tert-pentyl)phenoxy)butyric acid
CID 170898
Terphenyl scaffold, 18
CID 10189152
3-(4-((2',6'-Dimethylbiphenyl-3-yl)methoxy)-2-fluorophenyl)propanoic Acid
CID 51350138
Tug-891
CID 57522038
(3R)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 57705851
4'-(4-Hydroxybutoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661643
4'-(3-Hydroxypropoxy)-3'-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)biphenyl-4-carboxylic acid
CID 16661644
(E)-p-(2-(4,4-Dimethylchroman-6-yl)propenyl)benzoic acid
CID 6366138
3-[4-[4-[4-(Carboxymethyloxy)-3-isobutyl-phenyl]-3-isopropyl-phenyl]-3-isobutyl-phenyl]propanoic acid
CID 457129

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The IUPAC name of 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (CID 57483412) is 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is CCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(OCCCCCC(=O)O)c(C)c1.
What is the InChIKey of 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
The InChIKey is PXNRGWAGICIHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-5-33(6-2,29-16-17-30(26(4)24-29)37-22-12-7-9-13-31(34)35)28-15-14-27(25(3)23-28)18-21-32(36)19-10-8-11-20-32/h14-17,23-24,36H,5-13,19-20,22H2,1-4H3,(H,34,35).
What are the key properties of 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid has a molecular weight of 504.71 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is sourced from PubChem (CID 57483412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).