3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal

C15H19BrO2 — CID 117496036

IUPAC3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal
SMILESCc1c2c(c(Br)c(O)c1C(C)CC=O)CCCC2
InChIInChI=1S/C15H19BrO2/c1-9(7-8-17)13-10(2)11-5-3-4-6-12(11)14(16)15(13)18/h8-9,18H,3-7H2,1-2H3
InChIKeyJXVAYLHKXMZANN-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.03
Rot. Bonds3

About 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal

3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal (PubChem CID 117496036) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal.

Molecular Properties

Compound Name3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal
PubChem CID117496036
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal
SMILESCc1c2c(c(Br)c(O)c1C(C)CC=O)CCCC2
InChIInChI=1S/C15H19BrO2/c1-9(7-8-17)13-10(2)11-5-3-4-6-12(11)14(16)15(13)18/h8-9,18H,3-7H2,1-2H3
InChIKeyJXVAYLHKXMZANN-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal?
The IUPAC name of 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal (CID 117496036) is 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal.
What is the SMILES notation for 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal?
The canonical SMILES for 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal is Cc1c2c(c(Br)c(O)c1C(C)CC=O)CCCC2.
What is the InChIKey of 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal?
The InChIKey is JXVAYLHKXMZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-9(7-8-17)13-10(2)11-5-3-4-6-12(11)14(16)15(13)18/h8-9,18H,3-7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal?
3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal has a molecular weight of 311.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)butanal is sourced from PubChem (CID 117496036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).