(3-methylphenyl) 11-bromoundecanoate

C18H27BrO2 — CID 15852167

IUPAC(3-methylphenyl) 11-bromoundecanoate
SMILESCc1cccc(OC(=O)CCCCCCCCCCBr)c1
InChIInChI=1S/C18H27BrO2/c1-16-11-10-12-17(15-16)21-18(20)13-8-6-4-2-3-5-7-9-14-19/h10-12,15H,2-9,13-14H2,1H3
InChIKeySSEHBQILIOGNSW-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.81
Rot. Bonds11

About (3-methylphenyl) 11-bromoundecanoate

(3-methylphenyl) 11-bromoundecanoate (PubChem CID 15852167) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (3-methylphenyl) 11-bromoundecanoate.

Molecular Properties

Compound Name(3-methylphenyl) 11-bromoundecanoate
PubChem CID15852167
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name(3-methylphenyl) 11-bromoundecanoate
SMILESCc1cccc(OC(=O)CCCCCCCCCCBr)c1
InChIInChI=1S/C18H27BrO2/c1-16-11-10-12-17(15-16)21-18(20)13-8-6-4-2-3-5-7-9-14-19/h10-12,15H,2-9,13-14H2,1H3
InChIKeySSEHBQILIOGNSW-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.81
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
CID 142992823
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(3-methylphenyl) 4-methylpentanoate
CID 78776851
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
(3-pentanoyloxyphenyl) hexanoate
CID 91704636

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 11-bromoundecanoate?
The IUPAC name of (3-methylphenyl) 11-bromoundecanoate (CID 15852167) is (3-methylphenyl) 11-bromoundecanoate.
What is the SMILES notation for (3-methylphenyl) 11-bromoundecanoate?
The canonical SMILES for (3-methylphenyl) 11-bromoundecanoate is Cc1cccc(OC(=O)CCCCCCCCCCBr)c1.
What is the InChIKey of (3-methylphenyl) 11-bromoundecanoate?
The InChIKey is SSEHBQILIOGNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-16-11-10-12-17(15-16)21-18(20)13-8-6-4-2-3-5-7-9-14-19/h10-12,15H,2-9,13-14H2,1H3.
What are the key properties of (3-methylphenyl) 11-bromoundecanoate?
(3-methylphenyl) 11-bromoundecanoate has a molecular weight of 355.32 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 11-bromoundecanoate is sourced from PubChem (CID 15852167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).