7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid

C19H30O3 — CID 151442493

IUPAC7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
SMILESCC(C)(C)CCCCC(OC(C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)21)22-19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3,(H,20,21)
InChIKeyPEUQBMDUNWJGHN-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.00
Rot. Bonds8

About 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid

7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid (PubChem CID 151442493) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
PubChem CID151442493
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
SMILESCC(C)(C)CCCCC(OC(C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)21)22-19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3,(H,20,21)
InChIKeyPEUQBMDUNWJGHN-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 55.00
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 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid?
The IUPAC name of 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid (CID 151442493) is 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid.
What is the SMILES notation for 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid?
The canonical SMILES for 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid is CC(C)(C)CCCCC(OC(C)(C)c1ccccc1)C(=O)O.
What is the InChIKey of 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid?
The InChIKey is PEUQBMDUNWJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)21)22-19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16H,9-10,13-14H2,1-5H3,(H,20,21).
What are the key properties of 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid?
7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid is sourced from PubChem (CID 151442493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).