2-bromo-1,3-dimethoxy-5-pentylbenzene

C13H19BrO2 — CID 14964361

IUPAC2-bromo-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C13H19BrO2/c1-4-5-6-7-10-8-11(15-2)13(14)12(9-10)16-3/h8-9H,4-7H2,1-3H3
InChIKeyRNIRAPKCOBGWHD-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds6

About 2-bromo-1,3-dimethoxy-5-pentylbenzene

2-bromo-1,3-dimethoxy-5-pentylbenzene (PubChem CID 14964361) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-bromo-1,3-dimethoxy-5-pentylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-dimethoxy-5-pentylbenzene
PubChem CID14964361
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-bromo-1,3-dimethoxy-5-pentylbenzene
SMILESCCCCCc1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C13H19BrO2/c1-4-5-6-7-10-8-11(15-2)13(14)12(9-10)16-3/h8-9H,4-7H2,1-3H3
InChIKeyRNIRAPKCOBGWHD-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-pentylphenol
CID 22625510
CID 66930918
CID 66930918
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435
4-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
4-hexyl-2-methoxyaniline
CID 70551686
7-methoxy-5-pentyl-1-benzofuran
CID 70233680
3-methoxy-2-pentyl-5-propylphenol
CID 134929797
1-(4-bromo-3,5-dimethoxyphenyl)octan-1-amine
CID 69291505
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
formamide;2-methoxy-1-methyl-4-pentylbenzene
CID 142217487

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethoxy-5-pentylbenzene?
The IUPAC name of 2-bromo-1,3-dimethoxy-5-pentylbenzene (CID 14964361) is 2-bromo-1,3-dimethoxy-5-pentylbenzene.
What is the SMILES notation for 2-bromo-1,3-dimethoxy-5-pentylbenzene?
The canonical SMILES for 2-bromo-1,3-dimethoxy-5-pentylbenzene is CCCCCc1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of 2-bromo-1,3-dimethoxy-5-pentylbenzene?
The InChIKey is RNIRAPKCOBGWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-4-5-6-7-10-8-11(15-2)13(14)12(9-10)16-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-bromo-1,3-dimethoxy-5-pentylbenzene?
2-bromo-1,3-dimethoxy-5-pentylbenzene has a molecular weight of 287.20 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethoxy-5-pentylbenzene is sourced from PubChem (CID 14964361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).