3-chloro-2-pentan-3-yloxybenzoic acid

C12H15ClO3 — CID 112612073

IUPAC3-chloro-2-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H15ClO3/c1-3-8(4-2)16-11-9(12(14)15)6-5-7-10(11)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOHGYTFNWQJFUPK-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.61
Rot. Bonds5

About 3-chloro-2-pentan-3-yloxybenzoic acid

3-chloro-2-pentan-3-yloxybenzoic acid (PubChem CID 112612073) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-2-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name3-chloro-2-pentan-3-yloxybenzoic acid
PubChem CID112612073
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-chloro-2-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H15ClO3/c1-3-8(4-2)16-11-9(12(14)15)6-5-7-10(11)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOHGYTFNWQJFUPK-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
3-chloro-2-heptoxybenzoic acid
CID 112611877
3-chloro-2-(2-methylpentoxy)benzoic acid
CID 112612032
3-(1-aminobutan-2-yloxy)-8-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 155346332
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
3-chloro-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 112611895
3-(2-chlorophenoxy)pentanoic acid
CID 114990652
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-pentan-3-yloxybenzoic acid?
The IUPAC name of 3-chloro-2-pentan-3-yloxybenzoic acid (CID 112612073) is 3-chloro-2-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 3-chloro-2-pentan-3-yloxybenzoic acid?
The canonical SMILES for 3-chloro-2-pentan-3-yloxybenzoic acid is CCC(CC)Oc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-pentan-3-yloxybenzoic acid?
The InChIKey is OHGYTFNWQJFUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-8(4-2)16-11-9(12(14)15)6-5-7-10(11)13/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-2-pentan-3-yloxybenzoic acid?
3-chloro-2-pentan-3-yloxybenzoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 112612073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).