3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal

C14H17BrO2 — CID 117478598

IUPAC3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal
SMILESCc1cc(Br)c(OC2CC2)c(C(C)CC=O)c1
InChIInChI=1S/C14H17BrO2/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h6-8,10-11H,3-5H2,1-2H3
InChIKeyLTZGLAYCNBFJGM-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.99
Rot. Bonds5

About 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal

3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal (PubChem CID 117478598) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal
PubChem CID117478598
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal
SMILESCc1cc(Br)c(OC2CC2)c(C(C)CC=O)c1
InChIInChI=1S/C14H17BrO2/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h6-8,10-11H,3-5H2,1-2H3
InChIKeyLTZGLAYCNBFJGM-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-1-ol
CID 117459038
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117480358
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)butanal
CID 117498254
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-2-ol
CID 117459055
1-bromo-3-chloro-2-cyclopropyloxy-5-methylbenzene
CID 84710578
(3-bromo-2-cyclopropyloxy-5-methylphenyl)methanol
CID 84709075
3-(3-bromo-5-ethyl-2-methoxyphenyl)butanal
CID 117458994
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
3-(3-chloro-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117387789
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal?
The IUPAC name of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal (CID 117478598) is 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal.
What is the SMILES notation for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal?
The canonical SMILES for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal is Cc1cc(Br)c(OC2CC2)c(C(C)CC=O)c1.
What is the InChIKey of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal?
The InChIKey is LTZGLAYCNBFJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h6-8,10-11H,3-5H2,1-2H3.
What are the key properties of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal?
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal has a molecular weight of 297.19 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal is sourced from PubChem (CID 117478598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).