2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride

C10H15ClO3 — CID 67720112

IUPAC2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
SMILESCCc1ccccc1CC(=O)O.Cl.O
InChIInChI=1S/C10H12O2.ClH.H2O/c1-2-8-5-3-4-6-9(8)7-10(11)12;;/h3-6H,2,7H2,1H3,(H,11,12);1H;1H2
InChIKeyCSDPVLBNNGKYKR-UHFFFAOYSA-N
MW218.68 g/mol
LogP1.47
Rot. Bonds3

About 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride

2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride (PubChem CID 67720112) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
PubChem CID67720112
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
SMILESCCc1ccccc1CC(=O)O.Cl.O
InChIInChI=1S/C10H12O2.ClH.H2O/c1-2-8-5-3-4-6-9(8)7-10(11)12;;/h3-6H,2,7H2,1H3,(H,11,12);1H;1H2
InChIKeyCSDPVLBNNGKYKR-UHFFFAOYSA-N
XLogP1.47
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azane;2-(2-ethylphenyl)acetic acid
CID 70384426
carbonic acid;1,2-diethylbenzene
CID 89388803
CID 172781001
CID 172781001
CID 172781038
CID 172781038
2-(2-propylphenyl)acetic acid
CID 46897017
1,2-diethylbenzene;hydrobromide
CID 174973685
1,2-diethylbenzene;2-methylidenepropanedioic acid
CID 174498870
1-(2-ethylphenyl)-3-methylbutan-2-one
CID 20612116
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
2-(2-methylphenyl)acetic acid
CID 67440217
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-phenylacetic acid;dihydrate
CID 168967514

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride?
The IUPAC name of 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride (CID 67720112) is 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride?
The canonical SMILES for 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride is CCc1ccccc1CC(=O)O.Cl.O.
What is the InChIKey of 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride?
The InChIKey is CSDPVLBNNGKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.ClH.H2O/c1-2-8-5-3-4-6-9(8)7-10(11)12;;/h3-6H,2,7H2,1H3,(H,11,12);1H;1H2.
What are the key properties of 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride?
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride has a molecular weight of 218.68 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride is sourced from PubChem (CID 67720112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).