5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene

C16H21BrO — CID 165445741

IUPAC5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
SMILESBrCC1(COCc2ccccc2)CCC=CCC1
InChIInChI=1S/C16H21BrO/c17-13-16(10-6-1-2-7-11-16)14-18-12-15-8-4-3-5-9-15/h1-5,8-9H,6-7,10-14H2
InChIKeyWXYZFDKENIKOBY-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.71
Rot. Bonds5

About 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene

5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene (PubChem CID 165445741) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene.

Molecular Properties

Compound Name5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
PubChem CID165445741
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene
SMILESBrCC1(COCc2ccccc2)CCC=CCC1
InChIInChI=1S/C16H21BrO/c17-13-16(10-6-1-2-7-11-16)14-18-12-15-8-4-3-5-9-15/h1-5,8-9H,6-7,10-14H2
InChIKeyWXYZFDKENIKOBY-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
2-[1-(phenylmethoxymethyl)cyclopropyl]ethanamine
CID 65480359
[4,4-dimethoxy-1-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 134289630
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
CID 165447178
1-[[1-(bromomethyl)cyclopentyl]methoxymethyl]-2-fluorobenzene
CID 65001094
N-methyl-1-[1-(phenylmethoxymethyl)cyclopentyl]methanamine
CID 102940486
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene?
The IUPAC name of 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene (CID 165445741) is 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene.
What is the SMILES notation for 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene?
The canonical SMILES for 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene is BrCC1(COCc2ccccc2)CCC=CCC1.
What is the InChIKey of 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene?
The InChIKey is WXYZFDKENIKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c17-13-16(10-6-1-2-7-11-16)14-18-12-15-8-4-3-5-9-15/h1-5,8-9H,6-7,10-14H2.
What are the key properties of 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene?
5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene has a molecular weight of 309.25 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-(phenylmethoxymethyl)cycloheptene is sourced from PubChem (CID 165445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).