3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde

C12H14Cl2O3 — CID 79355476

IUPAC3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O3/c1-12(2,16)3-4-17-11-8(7-15)5-9(13)6-10(11)14/h5-7,16H,3-4H2,1-2H3
InChIKeyVZYLFQBYTYCTON-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.35
Rot. Bonds5

About 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde

3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde (PubChem CID 79355476) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
PubChem CID79355476
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O3/c1-12(2,16)3-4-17-11-8(7-15)5-9(13)6-10(11)14/h5-7,16H,3-4H2,1-2H3
InChIKeyVZYLFQBYTYCTON-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.35
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-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
CID 106725141
2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
CID 129323176
3-(2,4-dichloro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 55098579
3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 107738170
3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665
N-cyclopropyl-3-(2,4-dichloro-6-formylphenoxy)propanamide
CID 62627392
3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
CID 106990833
5-tert-butyl-3-chloro-2-ethoxybenzaldehyde
CID 99122041
2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde (CID 79355476) is 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde is CC(C)(O)CCOc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The InChIKey is VZYLFQBYTYCTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-12(2,16)3-4-17-11-8(7-15)5-9(13)6-10(11)14/h5-7,16H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde?
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde has a molecular weight of 277.15 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 79355476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).