ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid

C19H34O3 — CID 142270004

IUPACethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
SMILESCC.CC.CCC(C)(COc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O3.2C2H6/c1-5-15(4,14(16)17)10-18-13-8-6-12(7-9-13)11(2)3;2*1-2/h6-9,11H,5,10H2,1-4H3,(H,16,17);2*1-2H3
InChIKeyVUUVWRSWGYJBTQ-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.74
Rot. Bonds6

About ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid

ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid (PubChem CID 142270004) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
PubChem CID142270004
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
SMILESCC.CC.CCC(C)(COc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O3.2C2H6/c1-5-15(4,14(16)17)10-18-13-8-6-12(7-9-13)11(2)3;2*1-2/h6-9,11H,5,10H2,1-4H3,(H,16,17);2*1-2H3
InChIKeyVUUVWRSWGYJBTQ-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid?
The IUPAC name of ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid (CID 142270004) is ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid.
What is the SMILES notation for ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid?
The canonical SMILES for ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid is CC.CC.CCC(C)(COc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid?
The InChIKey is VUUVWRSWGYJBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.2C2H6/c1-5-15(4,14(16)17)10-18-13-8-6-12(7-9-13)11(2)3;2*1-2/h6-9,11H,5,10H2,1-4H3,(H,16,17);2*1-2H3.
What are the key properties of ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid?
ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid has a molecular weight of 310.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid is sourced from PubChem (CID 142270004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).