3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene

C18H27BrO — CID 63474419

IUPAC3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene
SMILESCCC1CCC(CBr)(OCCCc2ccccc2)CC1
InChIInChI=1S/C18H27BrO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3
InChIKeySFFVDQAEMHPWFK-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.37
Rot. Bonds7

About 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene

3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene (PubChem CID 63474419) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene.

Molecular Properties

Compound Name3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene
PubChem CID63474419
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene
SMILESCCC1CCC(CBr)(OCCCc2ccccc2)CC1
InChIInChI=1S/C18H27BrO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3
InChIKeySFFVDQAEMHPWFK-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene?
The IUPAC name of 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene (CID 63474419) is 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene.
What is the SMILES notation for 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene?
The canonical SMILES for 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene is CCC1CCC(CBr)(OCCCc2ccccc2)CC1.
What is the InChIKey of 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene?
The InChIKey is SFFVDQAEMHPWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3.
What are the key properties of 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene?
3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene has a molecular weight of 339.32 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene is sourced from PubChem (CID 63474419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).