(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate

C14H19BrO4 — CID 129365299

IUPAC(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
SMILESCCCC[C@@H](Br)C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C14H19BrO4/c1-4-5-7-10(15)14(16)19-13-11(17-2)8-6-9-12(13)18-3/h6,8-10H,4-5,7H2,1-3H3/t10-/m1/s1
InChIKeyBJQQIMSRZRHGRF-SNVBAGLBSA-N
MW331.21 g/mol
LogP3.56
Rot. Bonds7

About (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate

(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate (PubChem CID 129365299) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
PubChem CID129365299
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
SMILESCCCC[C@@H](Br)C(=O)Oc1c(OC)cccc1OC
InChIInChI=1S/C14H19BrO4/c1-4-5-7-10(15)14(16)19-13-11(17-2)8-6-9-12(13)18-3/h6,8-10H,4-5,7H2,1-3H3/t10-/m1/s1
InChIKeyBJQQIMSRZRHGRF-SNVBAGLBSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(2,6-dimethoxyphenyl) 2-(diethylamino)propanoate;hydrochloride
CID 74069880
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
N-[3-(2-bromohexanoyl)-4-methoxyphenyl]acetamide
CID 88915095
methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
CID 139719603

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate?
The IUPAC name of (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate (CID 129365299) is (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate.
What is the SMILES notation for (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate?
The canonical SMILES for (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate is CCCC[C@@H](Br)C(=O)Oc1c(OC)cccc1OC.
What is the InChIKey of (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate?
The InChIKey is BJQQIMSRZRHGRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-5-7-10(15)14(16)19-13-11(17-2)8-6-9-12(13)18-3/h6,8-10H,4-5,7H2,1-3H3/t10-/m1/s1.
What are the key properties of (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate?
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate has a molecular weight of 331.21 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) (2R)-2-bromohexanoate is sourced from PubChem (CID 129365299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).