5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde

C12H15ClO3 — CID 79354849

IUPAC5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClO3/c1-12(2,15)5-6-16-11-4-3-10(13)7-9(11)8-14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyRWAQRUSKIXIMEC-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.69
Rot. Bonds5

About 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde

5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde (PubChem CID 79354849) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
PubChem CID79354849
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H15ClO3/c1-12(2,15)5-6-16-11-4-3-10(13)7-9(11)8-14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyRWAQRUSKIXIMEC-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
5-chloro-2-pent-3-ynoxybenzaldehyde
CID 104744169
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde (CID 79354849) is 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde is CC(C)(O)CCOc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The InChIKey is RWAQRUSKIXIMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2,15)5-6-16-11-4-3-10(13)7-9(11)8-14/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde has a molecular weight of 242.70 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 79354849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).