3,3,5,5-tetramethylheptyl 6-bromohexanoate

C17H33BrO2 — CID 169189888

IUPAC3,3,5,5-tetramethylheptyl 6-bromohexanoate
SMILESCCC(C)(C)CC(C)(C)CCOC(=O)CCCCCBr
InChIInChI=1S/C17H33BrO2/c1-6-16(2,3)14-17(4,5)11-13-20-15(19)10-8-7-9-12-18/h6-14H2,1-5H3
InChIKeyPFGKJCANTSLSNK-UHFFFAOYSA-N
MW349.35 g/mol
LogP5.73
Rot. Bonds11

About 3,3,5,5-tetramethylheptyl 6-bromohexanoate

3,3,5,5-tetramethylheptyl 6-bromohexanoate (PubChem CID 169189888) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3,3,5,5-tetramethylheptyl 6-bromohexanoate.

Molecular Properties

Compound Name3,3,5,5-tetramethylheptyl 6-bromohexanoate
PubChem CID169189888
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name3,3,5,5-tetramethylheptyl 6-bromohexanoate
SMILESCCC(C)(C)CC(C)(C)CCOC(=O)CCCCCBr
InChIInChI=1S/C17H33BrO2/c1-6-16(2,3)14-17(4,5)11-13-20-15(19)10-8-7-9-12-18/h6-14H2,1-5H3
InChIKeyPFGKJCANTSLSNK-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.73
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'}

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Related Compounds

3,3,5,5-tetramethylhexyl hexanoate
CID 87469851
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
bis(3-bromopropyl) hexanedioate
CID 11188379
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
2-bromoethyl hexanoate
CID 22688

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethylheptyl 6-bromohexanoate?
The IUPAC name of 3,3,5,5-tetramethylheptyl 6-bromohexanoate (CID 169189888) is 3,3,5,5-tetramethylheptyl 6-bromohexanoate.
What is the SMILES notation for 3,3,5,5-tetramethylheptyl 6-bromohexanoate?
The canonical SMILES for 3,3,5,5-tetramethylheptyl 6-bromohexanoate is CCC(C)(C)CC(C)(C)CCOC(=O)CCCCCBr.
What is the InChIKey of 3,3,5,5-tetramethylheptyl 6-bromohexanoate?
The InChIKey is PFGKJCANTSLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c1-6-16(2,3)14-17(4,5)11-13-20-15(19)10-8-7-9-12-18/h6-14H2,1-5H3.
What are the key properties of 3,3,5,5-tetramethylheptyl 6-bromohexanoate?
3,3,5,5-tetramethylheptyl 6-bromohexanoate has a molecular weight of 349.35 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethylheptyl 6-bromohexanoate is sourced from PubChem (CID 169189888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).