3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde

C14H19ClO3 — CID 112611318

IUPAC3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
SMILESCC(C)CCOCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C14H19ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYDPPXFJOPDXIOD-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.59
Rot. Bonds8

About 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde

3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde (PubChem CID 112611318) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
PubChem CID112611318
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
SMILESCC(C)CCOCCOc1c(Cl)cccc1C=O
InChIInChI=1S/C14H19ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,10-11H,6-9H2,1-2H3
InChIKeyYDPPXFJOPDXIOD-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
3-chloro-2-(2-ethylbutoxy)benzaldehyde
CID 112611417
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484
3-(2-chloro-6-formylphenoxy)-N-methylpropanamide
CID 112611514
3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 112611214
2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
3-chloro-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 112611328
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde (CID 112611318) is 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde is CC(C)CCOCCOc1c(Cl)cccc1C=O.
What is the InChIKey of 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde?
The InChIKey is YDPPXFJOPDXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-11(2)6-7-17-8-9-18-14-12(10-16)4-3-5-13(14)15/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde?
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde has a molecular weight of 270.76 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 112611318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).