1-(bromomethyl)-4-butyl-1-octylcyclohexane

C19H37Br — CID 66047977

IUPAC1-(bromomethyl)-4-butyl-1-octylcyclohexane
SMILESCCCCCCCCC1(CBr)CCC(CCCC)CC1
InChIInChI=1S/C19H37Br/c1-3-5-7-8-9-10-14-19(17-20)15-12-18(13-16-19)11-6-4-2/h18H,3-17H2,1-2H3
InChIKeyHKTPVSQRMLIQTH-UHFFFAOYSA-N
MW345.41 g/mol
LogP7.50
Rot. Bonds11

About 1-(bromomethyl)-4-butyl-1-octylcyclohexane

1-(bromomethyl)-4-butyl-1-octylcyclohexane (PubChem CID 66047977) has the molecular formula C19H37Br and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-(bromomethyl)-4-butyl-1-octylcyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-butyl-1-octylcyclohexane
PubChem CID66047977
Molecular FormulaC19H37Br
Molecular Weight345.41 g/mol
Exact Mass344.21
IUPAC Name1-(bromomethyl)-4-butyl-1-octylcyclohexane
SMILESCCCCCCCCC1(CBr)CCC(CCCC)CC1
InChIInChI=1S/C19H37Br/c1-3-5-7-8-9-10-14-19(17-20)15-12-18(13-16-19)11-6-4-2/h18H,3-17H2,1-2H3
InChIKeyHKTPVSQRMLIQTH-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

N-[(4-butyl-1-hexylcyclohexyl)methyl]cyclopropanamine
CID 63523446
1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
CID 66048481
1-(bromomethyl)-4-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexane
CID 103415388
N-[(4-butyl-1-pentylcyclohexyl)methyl]cyclopropanamine
CID 63523447
4-(4-butylcyclohexyl)-1-ethyl-1-hexylcyclohexane
CID 18597121
4-butyl-1-hexylcyclohexan-1-amine
CID 65020342
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
N-[(1,4-dibutylcyclohexyl)methyl]ethanamine
CID 63523259
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
3,11-diheptyldispiro[5.1.58.16]tetradecane
CID 18633606

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-butyl-1-octylcyclohexane?
The IUPAC name of 1-(bromomethyl)-4-butyl-1-octylcyclohexane (CID 66047977) is 1-(bromomethyl)-4-butyl-1-octylcyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-butyl-1-octylcyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-butyl-1-octylcyclohexane is CCCCCCCCC1(CBr)CCC(CCCC)CC1.
What is the InChIKey of 1-(bromomethyl)-4-butyl-1-octylcyclohexane?
The InChIKey is HKTPVSQRMLIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37Br/c1-3-5-7-8-9-10-14-19(17-20)15-12-18(13-16-19)11-6-4-2/h18H,3-17H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-butyl-1-octylcyclohexane?
1-(bromomethyl)-4-butyl-1-octylcyclohexane has a molecular weight of 345.41 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-butyl-1-octylcyclohexane is sourced from PubChem (CID 66047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).