2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one

C23H35BrO — CID 132609013

IUPAC2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one
SMILESCC1(CBr)CCCCCCCCCCCC(c2ccccc2)CC1=O
InChIInChI=1S/C23H35BrO/c1-23(19-24)17-13-8-6-4-2-3-5-7-10-16-21(18-22(23)25)20-14-11-9-12-15-20/h9,11-12,14-15,21H,2-8,10,13,16-19H2,1H3
InChIKeyBLAKLZZUQONZJB-UHFFFAOYSA-N
MW407.44 g/mol
LogP7.44
Rot. Bonds2

About 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one

2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one (PubChem CID 132609013) has the molecular formula C23H35BrO and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one.

Molecular Properties

Compound Name2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one
PubChem CID132609013
Molecular FormulaC23H35BrO
Molecular Weight407.44 g/mol
Exact Mass406.19
IUPAC Name2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one
SMILESCC1(CBr)CCCCCCCCCCCC(c2ccccc2)CC1=O
InChIInChI=1S/C23H35BrO/c1-23(19-24)17-13-8-6-4-2-3-5-7-10-16-21(18-22(23)25)20-14-11-9-12-15-20/h9,11-12,14-15,21H,2-8,10,13,16-19H2,1H3
InChIKeyBLAKLZZUQONZJB-UHFFFAOYSA-N
XLogP7.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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cyclopentylbenzene;iron
CID 158512704
cyclohexylbenzene;1,4-diethylbenzene
CID 174429743
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
ethane;(5R,6S)-7-methyl-2,6-diphenyl-7-azaspiro[4.5]decan-4-one
CID 160740746
tert-butylbenzene;cyclohexylbenzene
CID 158089404
1-methyl-7-phenylazocan-2-one
CID 165415866
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
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CID 102210888

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one?
The IUPAC name of 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one (CID 132609013) is 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one.
What is the SMILES notation for 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one?
The canonical SMILES for 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one is CC1(CBr)CCCCCCCCCCCC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one?
The InChIKey is BLAKLZZUQONZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrO/c1-23(19-24)17-13-8-6-4-2-3-5-7-10-16-21(18-22(23)25)20-14-11-9-12-15-20/h9,11-12,14-15,21H,2-8,10,13,16-19H2,1H3.
What are the key properties of 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one?
2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one has a molecular weight of 407.44 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-methyl-14-phenylcyclopentadecan-1-one is sourced from PubChem (CID 132609013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).