2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid

C19H28O3 — CID 142228600

IUPAC2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
SMILESCC1CCC(CCCCc2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C19H28O3/c1-15-10-12-16(13-11-15)6-2-3-7-17-8-4-5-9-18(17)22-14-19(20)21/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,20,21)
InChIKeyXCUIZYRMWNAGBG-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.69
Rot. Bonds8

About 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid

2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid (PubChem CID 142228600) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
PubChem CID142228600
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
SMILESCC1CCC(CCCCc2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C19H28O3/c1-15-10-12-16(13-11-15)6-2-3-7-17-8-4-5-9-18(17)22-14-19(20)21/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,20,21)
InChIKeyXCUIZYRMWNAGBG-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid (CID 142228600) is 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid is CC1CCC(CCCCc2ccccc2OCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid?
The InChIKey is XCUIZYRMWNAGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-15-10-12-16(13-11-15)6-2-3-7-17-8-4-5-9-18(17)22-14-19(20)21/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,20,21).
What are the key properties of 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid?
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid has a molecular weight of 304.43 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid is sourced from PubChem (CID 142228600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).