2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

C16H22O3 — CID 2877791

IUPAC2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
SMILESCc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C16H22O3/c1-12-4-6-13(7-5-12)16(10-14(17)18)8-9-19-15(2,3)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyUPNXXGADFIOAJF-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.30
Rot. Bonds3

About 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid (PubChem CID 2877791) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
PubChem CID2877791
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
SMILESCc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C16H22O3/c1-12-4-6-13(7-5-12)16(10-14(17)18)8-9-19-15(2,3)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKeyUPNXXGADFIOAJF-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
CID 5345976
[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 7369252
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
2-[(4R)-4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-1-morpholin-4-ylethanone
CID 97266841
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544
3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine
CID 129158659
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 753864
2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 42507169
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[2-(4-methylphenyl)azetidin-2-yl]acetic acid
CID 115059058

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid (CID 2877791) is 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid is Cc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
The InChIKey is UPNXXGADFIOAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12-4-6-13(7-5-12)16(10-14(17)18)8-9-19-15(2,3)11-16/h4-7H,8-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid?
2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid has a molecular weight of 262.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid is sourced from PubChem (CID 2877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).