ethane;2-methyl-3-phenylpropanoic acid

C14H24O2 — CID 90856303

IUPACethane;2-methyl-3-phenylpropanoic acid
SMILESCC.CC.CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2.2C2H6/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-2/h2-6,8H,7H2,1H3,(H,11,12);2*1-2H3
InChIKeyBWMDEPUWYMTWKH-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds3

About ethane;2-methyl-3-phenylpropanoic acid

ethane;2-methyl-3-phenylpropanoic acid (PubChem CID 90856303) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethane;2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-3-phenylpropanoic acid
PubChem CID90856303
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethane;2-methyl-3-phenylpropanoic acid
SMILESCC.CC.CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2.2C2H6/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-2/h2-6,8H,7H2,1H3,(H,11,12);2*1-2H3
InChIKeyBWMDEPUWYMTWKH-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
CID 157160595
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
CID 20537348
CID 20537348
4-hydroxy-2-methyl-5-phenylpentanoic acid
CID 57472998
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 2-methyl-3-phenylpropanoate
CID 11105919
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-phenylpropanoic acid?
The IUPAC name of ethane;2-methyl-3-phenylpropanoic acid (CID 90856303) is ethane;2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for ethane;2-methyl-3-phenylpropanoic acid?
The canonical SMILES for ethane;2-methyl-3-phenylpropanoic acid is CC.CC.CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of ethane;2-methyl-3-phenylpropanoic acid?
The InChIKey is BWMDEPUWYMTWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.2C2H6/c1-8(10(11)12)7-9-5-3-2-4-6-9;2*1-2/h2-6,8H,7H2,1H3,(H,11,12);2*1-2H3.
What are the key properties of ethane;2-methyl-3-phenylpropanoic acid?
ethane;2-methyl-3-phenylpropanoic acid has a molecular weight of 224.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 90856303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).