1,2-bis(bromomethyl)-4,5-dipentoxybenzene

C18H28Br2O2 — CID 141467744

IUPAC1,2-bis(bromomethyl)-4,5-dipentoxybenzene
SMILESCCCCCOc1cc(CBr)c(CBr)cc1OCCCCC
InChIInChI=1S/C18H28Br2O2/c1-3-5-7-9-21-17-11-15(13-19)16(14-20)12-18(17)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyYDXTXDNCWBPQKO-UHFFFAOYSA-N
MW436.23 g/mol
LogP6.61
Rot. Bonds12

About 1,2-bis(bromomethyl)-4,5-dipentoxybenzene

1,2-bis(bromomethyl)-4,5-dipentoxybenzene (PubChem CID 141467744) has the molecular formula C18H28Br2O2 and a molecular weight of 436.23 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4,5-dipentoxybenzene.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4,5-dipentoxybenzene
PubChem CID141467744
Molecular FormulaC18H28Br2O2
Molecular Weight436.23 g/mol
Exact Mass434.05
IUPAC Name1,2-bis(bromomethyl)-4,5-dipentoxybenzene
SMILESCCCCCOc1cc(CBr)c(CBr)cc1OCCCCC
InChIInChI=1S/C18H28Br2O2/c1-3-5-7-9-21-17-11-15(13-19)16(14-20)12-18(17)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyYDXTXDNCWBPQKO-UHFFFAOYSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.23
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
CID 156775738
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4,5-dipentoxybenzene?
The IUPAC name of 1,2-bis(bromomethyl)-4,5-dipentoxybenzene (CID 141467744) is 1,2-bis(bromomethyl)-4,5-dipentoxybenzene.
What is the SMILES notation for 1,2-bis(bromomethyl)-4,5-dipentoxybenzene?
The canonical SMILES for 1,2-bis(bromomethyl)-4,5-dipentoxybenzene is CCCCCOc1cc(CBr)c(CBr)cc1OCCCCC.
What is the InChIKey of 1,2-bis(bromomethyl)-4,5-dipentoxybenzene?
The InChIKey is YDXTXDNCWBPQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2O2/c1-3-5-7-9-21-17-11-15(13-19)16(14-20)12-18(17)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of 1,2-bis(bromomethyl)-4,5-dipentoxybenzene?
1,2-bis(bromomethyl)-4,5-dipentoxybenzene has a molecular weight of 436.23 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4,5-dipentoxybenzene is sourced from PubChem (CID 141467744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).