(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid

C14H20O3 — CID 14683672

IUPAC(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
SMILESCC(C)(C)[C@](C)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-13(2,3)14(4,12(15)16)17-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,15,16)/t14-/m1/s1
InChIKeyWONSDIOIYUORQZ-CQSZACIVSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds4

About (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid

(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid (PubChem CID 14683672) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
PubChem CID14683672
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
SMILESCC(C)(C)[C@](C)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20O3/c1-13(2,3)14(4,12(15)16)17-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,15,16)/t14-/m1/s1
InChIKeyWONSDIOIYUORQZ-CQSZACIVSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
CID 150922519
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 87365726

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The IUPAC name of (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid (CID 14683672) is (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The canonical SMILES for (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid is CC(C)(C)[C@](C)(OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The InChIKey is WONSDIOIYUORQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)14(4,12(15)16)17-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,15,16)/t14-/m1/s1.
What are the key properties of (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 14683672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).