1-(dibromomethyl)-3-hexadecan-7-yloxybenzene

C23H38Br2O — CID 175149565

IUPAC1-(dibromomethyl)-3-hexadecan-7-yloxybenzene
SMILESCCCCCCCCCC(CCCCCC)Oc1cccc(C(Br)Br)c1
InChIInChI=1S/C23H38Br2O/c1-3-5-7-9-10-11-13-17-21(16-12-8-6-4-2)26-22-18-14-15-20(19-22)23(24)25/h14-15,18-19,21,23H,3-13,16-17H2,1-2H3
InChIKeySSYPSLLPNDTMNU-UHFFFAOYSA-N
MW490.36 g/mol
LogP9.33
Rot. Bonds16

About 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene

1-(dibromomethyl)-3-hexadecan-7-yloxybenzene (PubChem CID 175149565) has the molecular formula C23H38Br2O and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene.

Molecular Properties

Compound Name1-(dibromomethyl)-3-hexadecan-7-yloxybenzene
PubChem CID175149565
Molecular FormulaC23H38Br2O
Molecular Weight490.36 g/mol
Exact Mass488.13
IUPAC Name1-(dibromomethyl)-3-hexadecan-7-yloxybenzene
SMILESCCCCCCCCCC(CCCCCC)Oc1cccc(C(Br)Br)c1
InChIInChI=1S/C23H38Br2O/c1-3-5-7-9-10-11-13-17-21(16-12-8-6-4-2)26-22-18-14-15-20(19-22)23(24)25/h14-15,18-19,21,23H,3-13,16-17H2,1-2H3
InChIKeySSYPSLLPNDTMNU-UHFFFAOYSA-N
XLogP9.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 59.33
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

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1-[3-(difluoromethoxy)phenyl]-N-methylnonan-1-amine
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1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
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(1R)-1-(3-methoxyphenyl)hexan-1-amine
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1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene
CID 25240766
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723

Frequently Asked Questions

What is the IUPAC name of 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene?
The IUPAC name of 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene (CID 175149565) is 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene.
What is the SMILES notation for 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene?
The canonical SMILES for 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene is CCCCCCCCCC(CCCCCC)Oc1cccc(C(Br)Br)c1.
What is the InChIKey of 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene?
The InChIKey is SSYPSLLPNDTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38Br2O/c1-3-5-7-9-10-11-13-17-21(16-12-8-6-4-2)26-22-18-14-15-20(19-22)23(24)25/h14-15,18-19,21,23H,3-13,16-17H2,1-2H3.
What are the key properties of 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene?
1-(dibromomethyl)-3-hexadecan-7-yloxybenzene has a molecular weight of 490.36 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibromomethyl)-3-hexadecan-7-yloxybenzene is sourced from PubChem (CID 175149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).