1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol

C25H32Br2O3 — CID 157371082

IUPAC1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol
SMILESBrCc1cccc(CBr)c1.C=CCO.C=CCOCc1cccc(COCC=C)c1
InChIInChI=1S/C14H18O2.C8H8Br2.C3H6O/c1-3-8-15-11-13-6-5-7-14(10-13)12-16-9-4-2;9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h3-7,10H,1-2,8-9,11-12H2;1-4H,5-6H2;2,4H,1,3H2
InChIKeyBJTRLGMEFQDTLJ-UHFFFAOYSA-N
MW540.34 g/mol
LogP6.73
Rot. Bonds11

About 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol

1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol (PubChem CID 157371082) has the molecular formula C25H32Br2O3 and a molecular weight of 540.34 g/mol. Its IUPAC name is 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol.

Molecular Properties

Compound Name1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol
PubChem CID157371082
Molecular FormulaC25H32Br2O3
Molecular Weight540.34 g/mol
Exact Mass538.07
IUPAC Name1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol
SMILESBrCc1cccc(CBr)c1.C=CCO.C=CCOCc1cccc(COCC=C)c1
InChIInChI=1S/C14H18O2.C8H8Br2.C3H6O/c1-3-8-15-11-13-6-5-7-14(10-13)12-16-9-4-2;9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h3-7,10H,1-2,8-9,11-12H2;1-4H,5-6H2;2,4H,1,3H2
InChIKeyBJTRLGMEFQDTLJ-UHFFFAOYSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.34
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol?
The IUPAC name of 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol (CID 157371082) is 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol.
What is the SMILES notation for 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol?
The canonical SMILES for 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol is BrCc1cccc(CBr)c1.C=CCO.C=CCOCc1cccc(COCC=C)c1.
What is the InChIKey of 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol?
The InChIKey is BJTRLGMEFQDTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C8H8Br2.C3H6O/c1-3-8-15-11-13-6-5-7-14(10-13)12-16-9-4-2;9-5-7-2-1-3-8(4-7)6-10;1-2-3-4/h3-7,10H,1-2,8-9,11-12H2;1-4H,5-6H2;2,4H,1,3H2.
What are the key properties of 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol?
1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol has a molecular weight of 540.34 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(bromomethyl)benzene;1,3-bis(prop-2-enoxymethyl)benzene;prop-2-en-1-ol is sourced from PubChem (CID 157371082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).