1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol

C18H29BrO2 — CID 142022992

IUPAC1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol
SMILESC=O.CC(C)(C)O.CC1(c2ccc(CBr)cc2)CCCC1
InChIInChI=1S/C13H17Br.C4H10O.CH2O/c1-13(8-2-3-9-13)12-6-4-11(10-14)5-7-12;1-4(2,3)5;1-2/h4-7H,2-3,8-10H2,1H3;5H,1-3H3;1H2
InChIKeyUZFICOPTPXLIRJ-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.01
Rot. Bonds2

About 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol

1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol (PubChem CID 142022992) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol
PubChem CID142022992
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol
SMILESC=O.CC(C)(C)O.CC1(c2ccc(CBr)cc2)CCCC1
InChIInChI=1S/C13H17Br.C4H10O.CH2O/c1-13(8-2-3-9-13)12-6-4-11(10-14)5-7-12;1-4(2,3)5;1-2/h4-7H,2-3,8-10H2,1H3;5H,1-3H3;1H2
InChIKeyUZFICOPTPXLIRJ-UHFFFAOYSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol?
The IUPAC name of 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol (CID 142022992) is 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol.
What is the SMILES notation for 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol?
The canonical SMILES for 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol is C=O.CC(C)(C)O.CC1(c2ccc(CBr)cc2)CCCC1.
What is the InChIKey of 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol?
The InChIKey is UZFICOPTPXLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br.C4H10O.CH2O/c1-13(8-2-3-9-13)12-6-4-11(10-14)5-7-12;1-4(2,3)5;1-2/h4-7H,2-3,8-10H2,1H3;5H,1-3H3;1H2.
What are the key properties of 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol?
1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol has a molecular weight of 357.33 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(1-methylcyclopentyl)benzene;formaldehyde;2-methylpropan-2-ol is sourced from PubChem (CID 142022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).