4-chloro-2-(2-methylidenebutoxy)benzoic acid

C12H13ClO3 — CID 66046369

IUPAC4-chloro-2-(2-methylidenebutoxy)benzoic acid
SMILESC=C(CC)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClO3/c1-3-8(2)7-16-11-6-9(13)4-5-10(11)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyNKKNWCPZKCZHFS-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.38
Rot. Bonds5

About 4-chloro-2-(2-methylidenebutoxy)benzoic acid

4-chloro-2-(2-methylidenebutoxy)benzoic acid (PubChem CID 66046369) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-chloro-2-(2-methylidenebutoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-methylidenebutoxy)benzoic acid
PubChem CID66046369
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-chloro-2-(2-methylidenebutoxy)benzoic acid
SMILESC=C(CC)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClO3/c1-3-8(2)7-16-11-6-9(13)4-5-10(11)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyNKKNWCPZKCZHFS-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylidenebutoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(2-methylidenebutoxy)benzoic acid (CID 66046369) is 4-chloro-2-(2-methylidenebutoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-methylidenebutoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-methylidenebutoxy)benzoic acid is C=C(CC)COc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-methylidenebutoxy)benzoic acid?
The InChIKey is NKKNWCPZKCZHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-8(2)7-16-11-6-9(13)4-5-10(11)12(14)15/h4-6H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-(2-methylidenebutoxy)benzoic acid?
4-chloro-2-(2-methylidenebutoxy)benzoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylidenebutoxy)benzoic acid is sourced from PubChem (CID 66046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).