hexan-3-yl 6-bromohexanoate

C12H23BrO2 — CID 175414714

IUPAChexan-3-yl 6-bromohexanoate
SMILESCCCC(CC)OC(=O)CCCCCBr
InChIInChI=1S/C12H23BrO2/c1-3-8-11(4-2)15-12(14)9-6-5-7-10-13/h11H,3-10H2,1-2H3
InChIKeyHKRCOEOFRYIHIT-UHFFFAOYSA-N
MW279.22 g/mol
LogP4.06
Rot. Bonds9

About hexan-3-yl 6-bromohexanoate

hexan-3-yl 6-bromohexanoate (PubChem CID 175414714) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is hexan-3-yl 6-bromohexanoate.

Molecular Properties

Compound Namehexan-3-yl 6-bromohexanoate
PubChem CID175414714
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Namehexan-3-yl 6-bromohexanoate
SMILESCCCC(CC)OC(=O)CCCCCBr
InChIInChI=1S/C12H23BrO2/c1-3-8-11(4-2)15-12(14)9-6-5-7-10-13/h11H,3-10H2,1-2H3
InChIKeyHKRCOEOFRYIHIT-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 54.06
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

tridecan-4-yl 6-bromohexanoate
CID 534934
diheptan-3-yl nonanedioate
CID 91752130
pentacosan-13-yl 8-bromooctanoate
CID 166534188
nonadecan-10-yl 8-bromooctanoate
CID 176548771
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
dioctan-4-yl decanedioate
CID 89406892
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 6-bromohexanoate?
The IUPAC name of hexan-3-yl 6-bromohexanoate (CID 175414714) is hexan-3-yl 6-bromohexanoate.
What is the SMILES notation for hexan-3-yl 6-bromohexanoate?
The canonical SMILES for hexan-3-yl 6-bromohexanoate is CCCC(CC)OC(=O)CCCCCBr.
What is the InChIKey of hexan-3-yl 6-bromohexanoate?
The InChIKey is HKRCOEOFRYIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-3-8-11(4-2)15-12(14)9-6-5-7-10-13/h11H,3-10H2,1-2H3.
What are the key properties of hexan-3-yl 6-bromohexanoate?
hexan-3-yl 6-bromohexanoate has a molecular weight of 279.22 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 6-bromohexanoate is sourced from PubChem (CID 175414714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).