5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

C15H21BrO2 — CID 58587067

IUPAC5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC=C(C)C1CC2(C)C(CBr)CC=CC2C(=O)C1O
InChIInChI=1S/C15H21BrO2/c1-9(2)11-7-15(3)10(8-16)5-4-6-12(15)14(18)13(11)17/h4,6,10-13,17H,1,5,7-8H2,2-3H3
InChIKeyHYLUZVYPVJRNQG-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.11
Rot. Bonds2

About 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (PubChem CID 58587067) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
PubChem CID58587067
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESC=C(C)C1CC2(C)C(CBr)CC=CC2C(=O)C1O
InChIInChI=1S/C15H21BrO2/c1-9(2)11-7-15(3)10(8-16)5-4-6-12(15)14(18)13(11)17/h4,6,10-13,17H,1,5,7-8H2,2-3H3
InChIKeyHYLUZVYPVJRNQG-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (CID 58587067) is 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is C=C(C)C1CC2(C)C(CBr)CC=CC2C(=O)C1O.
What is the InChIKey of 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The InChIKey is HYLUZVYPVJRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-9(2)11-7-15(3)10(8-16)5-4-6-12(15)14(18)13(11)17/h4,6,10-13,17H,1,5,7-8H2,2-3H3.
What are the key properties of 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one has a molecular weight of 313.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-hydroxy-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 58587067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).