(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate

C35H61BrO4 — CID 166142956

IUPAC(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
SMILESCCCCCCCCCCCCCOc1cc(COC(=O)CCCBr)cc(OCCCCCCCCCCC)c1
InChIInChI=1S/C35H61BrO4/c1-3-5-7-9-11-13-14-16-18-20-22-27-39-34-29-32(31-40-35(37)24-23-25-36)28-33(30-34)38-26-21-19-17-15-12-10-8-6-4-2/h28-30H,3-27,31H2,1-2H3
InChIKeyAKGOFXKBWSFHSR-UHFFFAOYSA-N
MW625.77 g/mol
LogP11.50
Rot. Bonds29

About (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate

(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate (PubChem CID 166142956) has the molecular formula C35H61BrO4 and a molecular weight of 625.77 g/mol. Its IUPAC name is (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate.

Molecular Properties

Compound Name(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
PubChem CID166142956
Molecular FormulaC35H61BrO4
Molecular Weight625.77 g/mol
Exact Mass624.38
IUPAC Name(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
SMILESCCCCCCCCCCCCCOc1cc(COC(=O)CCCBr)cc(OCCCCCCCCCCC)c1
InChIInChI=1S/C35H61BrO4/c1-3-5-7-9-11-13-14-16-18-20-22-27-39-34-29-32(31-40-35(37)24-23-25-36)28-33(30-34)38-26-21-19-17-15-12-10-8-6-4-2/h28-30H,3-27,31H2,1-2H3
InChIKeyAKGOFXKBWSFHSR-UHFFFAOYSA-N
XLogP11.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359707
6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
CID 144696098
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
CID 144696181
7-bromoheptyl dodecanoate
CID 167312758
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
nonyl 7-bromoheptanoate
CID 167312747
9-bromononyl octanoate
CID 170743021
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978

Frequently Asked Questions

What is the IUPAC name of (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate?
The IUPAC name of (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate (CID 166142956) is (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate.
What is the SMILES notation for (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate?
The canonical SMILES for (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate is CCCCCCCCCCCCCOc1cc(COC(=O)CCCBr)cc(OCCCCCCCCCCC)c1.
What is the InChIKey of (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate?
The InChIKey is AKGOFXKBWSFHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61BrO4/c1-3-5-7-9-11-13-14-16-18-20-22-27-39-34-29-32(31-40-35(37)24-23-25-36)28-33(30-34)38-26-21-19-17-15-12-10-8-6-4-2/h28-30H,3-27,31H2,1-2H3.
What are the key properties of (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate?
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate has a molecular weight of 625.77 g/mol, XLogP of 11.50, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate is sourced from PubChem (CID 166142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).