1-(bromomethyl)-2-dodecoxybenzene

C19H31BrO — CID 63534495

IUPAC1-(bromomethyl)-2-dodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccccc1CBr
InChIInChI=1S/C19H31BrO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16-17H2,1H3
InChIKeyXXVLRYFCDDWMKW-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.88
Rot. Bonds13

About 1-(bromomethyl)-2-dodecoxybenzene

1-(bromomethyl)-2-dodecoxybenzene (PubChem CID 63534495) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(bromomethyl)-2-dodecoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-dodecoxybenzene
PubChem CID63534495
Molecular FormulaC19H31BrO
Molecular Weight355.36 g/mol
Exact Mass354.16
IUPAC Name1-(bromomethyl)-2-dodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccccc1CBr
InChIInChI=1S/C19H31BrO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16-17H2,1H3
InChIKeyXXVLRYFCDDWMKW-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.88
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-(bromomethyl)-2-propoxybenzene
CID 43141572
1-ethyl-2-heptoxybenzene
CID 22723794
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
(2-octoxyphenyl)methanol
CID 43128604
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
1-(bromomethyl)-4-dodecoxynaphthalene
CID 57081805
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
2-(2-pentoxyphenyl)ethanol
CID 91657515

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-dodecoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-dodecoxybenzene (CID 63534495) is 1-(bromomethyl)-2-dodecoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-dodecoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-dodecoxybenzene is CCCCCCCCCCCCOc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-dodecoxybenzene?
The InChIKey is XXVLRYFCDDWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16-17H2,1H3.
What are the key properties of 1-(bromomethyl)-2-dodecoxybenzene?
1-(bromomethyl)-2-dodecoxybenzene has a molecular weight of 355.36 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-dodecoxybenzene is sourced from PubChem (CID 63534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).