1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene

C27H46Br2O — CID 175140617

IUPAC1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
SMILESCCCCCC(C)CCCCCCCCCCCCOc1cc(CBr)ccc1CBr
InChIInChI=1S/C27H46Br2O/c1-3-4-13-16-24(2)17-14-11-9-7-5-6-8-10-12-15-20-30-27-21-25(22-28)18-19-26(27)23-29/h18-19,21,24H,3-17,20,22-23H2,1-2H3
InChIKeyOASCHVXSASYOIU-UHFFFAOYSA-N
MW546.47 g/mol
LogP10.36
Rot. Bonds20

About 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene

1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene (PubChem CID 175140617) has the molecular formula C27H46Br2O and a molecular weight of 546.47 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
PubChem CID175140617
Molecular FormulaC27H46Br2O
Molecular Weight546.47 g/mol
Exact Mass544.19
IUPAC Name1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
SMILESCCCCCC(C)CCCCCCCCCCCCOc1cc(CBr)ccc1CBr
InChIInChI=1S/C27H46Br2O/c1-3-4-13-16-24(2)17-14-11-9-7-5-6-8-10-12-15-20-30-27-21-25(22-28)18-19-26(27)23-29/h18-19,21,24H,3-17,20,22-23H2,1-2H3
InChIKeyOASCHVXSASYOIU-UHFFFAOYSA-N
XLogP10.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 510.36
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

1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
CID 156775738
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
[2,5-bis(bromomethyl)phenyl]-(2-methyloctyl)silane
CID 137327717
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,4-bis(bromomethyl)-2-(4-decoxyphenyl)benzene
CID 100942333
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
1-(bromomethyl)-4-ethyl-2-(2-methoxyethoxy)benzene
CID 18941608
trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
CID 56675513
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene (CID 175140617) is 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene is CCCCCC(C)CCCCCCCCCCCCOc1cc(CBr)ccc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene?
The InChIKey is OASCHVXSASYOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46Br2O/c1-3-4-13-16-24(2)17-14-11-9-7-5-6-8-10-12-15-20-30-27-21-25(22-28)18-19-26(27)23-29/h18-19,21,24H,3-17,20,22-23H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene?
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene has a molecular weight of 546.47 g/mol, XLogP of 10.36, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene is sourced from PubChem (CID 175140617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).