1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane

C16H31BrO — CID 63475655

IUPAC1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
SMILESCCCCCCCOC1(CBr)CCC(CC)CC1
InChIInChI=1S/C16H31BrO/c1-3-5-6-7-8-13-18-16(14-17)11-9-15(4-2)10-12-16/h15H,3-14H2,1-2H3
InChIKeyVEXNTWBCUHTYIA-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.71
Rot. Bonds9

About 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane

1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane (PubChem CID 63475655) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
PubChem CID63475655
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Name1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane
SMILESCCCCCCCOC1(CBr)CCC(CC)CC1
InChIInChI=1S/C16H31BrO/c1-3-5-6-7-8-13-18-16(14-17)11-9-15(4-2)10-12-16/h15H,3-14H2,1-2H3
InChIKeyVEXNTWBCUHTYIA-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.71
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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Related Compounds

1-(4-ethyl-1-heptoxycyclohexyl)-N-methylmethanamine
CID 55192680
1-(bromomethyl)-1-(2-butoxyethoxy)-4-propylcyclohexane
CID 63476016
4-(bromomethyl)-4-pentoxyoxane
CID 114773694
N-[(1-butoxy-4-ethylcyclohexyl)methyl]propan-1-amine
CID 63473884
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
CID 63468622
1-(1-butoxy-4-ethylcyclohexyl)-N-methylmethanamine
CID 62108726
1-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 62107098
1-(bromomethyl)-4-ethyl-1-(2-methylpentoxy)cyclohexane
CID 103285066
1-(bromomethyl)-1-cyclopentyloxy-4-ethylcyclohexane
CID 63468809
1-hexoxy-1-(iodomethyl)-4-methylcyclohexane
CID 114773514
1-ethyl-4-hexoxycyclohexane
CID 142019346
N-[[4-ethyl-1-(4-methylpentoxy)cyclohexyl]methyl]propan-1-amine
CID 63475716

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane?
The IUPAC name of 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane (CID 63475655) is 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane is CCCCCCCOC1(CBr)CCC(CC)CC1.
What is the InChIKey of 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane?
The InChIKey is VEXNTWBCUHTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-3-5-6-7-8-13-18-16(14-17)11-9-15(4-2)10-12-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane?
1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane has a molecular weight of 319.33 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-ethyl-1-heptoxycyclohexane is sourced from PubChem (CID 63475655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).