2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid

C21H34O3 — CID 150922519

IUPAC2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
SMILESCC(C)(C)CCCCC(OCc1ccccc1)(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-19(2,3)14-10-11-15-21(18(22)23,20(4,5)6)24-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16H2,1-6H3,(H,22,23)
InChIKeyLEICRFMPNNCECL-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.68
Rot. Bonds8

About 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid

2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid (PubChem CID 150922519) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid.

Molecular Properties

Compound Name2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
PubChem CID150922519
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
SMILESCC(C)(C)CCCCC(OCc1ccccc1)(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-19(2,3)14-10-11-15-21(18(22)23,20(4,5)6)24-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16H2,1-6H3,(H,22,23)
InChIKeyLEICRFMPNNCECL-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.68
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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Related Compounds

(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
CID 172558844
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
CID 18939208
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
27,27-dimethyloctacosylbenzene
CID 140589361
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid?
The IUPAC name of 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid (CID 150922519) is 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid.
What is the SMILES notation for 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid?
The canonical SMILES for 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid is CC(C)(C)CCCCC(OCc1ccccc1)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid?
The InChIKey is LEICRFMPNNCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-19(2,3)14-10-11-15-21(18(22)23,20(4,5)6)24-16-17-12-8-7-9-13-17/h7-9,12-13H,10-11,14-16H2,1-6H3,(H,22,23).
What are the key properties of 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid?
2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid is sourced from PubChem (CID 150922519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).