7-bromoheptyl dodecanoate

C19H37BrO2 — CID 167312758

IUPAC7-bromoheptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCBr
InChIInChI=1S/C19H37BrO2/c1-2-3-4-5-6-7-8-10-13-16-19(21)22-18-15-12-9-11-14-17-20/h2-18H2,1H3
InChIKeyTXQGBXUQXXZABM-UHFFFAOYSA-N
MW377.41 g/mol
LogP6.80
Rot. Bonds17

About 7-bromoheptyl dodecanoate

7-bromoheptyl dodecanoate (PubChem CID 167312758) has the molecular formula C19H37BrO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 7-bromoheptyl dodecanoate.

Molecular Properties

Compound Name7-bromoheptyl dodecanoate
PubChem CID167312758
Molecular FormulaC19H37BrO2
Molecular Weight377.41 g/mol
Exact Mass376.20
IUPAC Name7-bromoheptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCBr
InChIInChI=1S/C19H37BrO2/c1-2-3-4-5-6-7-8-10-13-16-19(21)22-18-15-12-9-11-14-17-20/h2-18H2,1H3
InChIKeyTXQGBXUQXXZABM-UHFFFAOYSA-N
XLogP6.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.80
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

nonyl 7-bromoheptanoate
CID 167312747
9-bromononyl octanoate
CID 170743021
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722

Frequently Asked Questions

What is the IUPAC name of 7-bromoheptyl dodecanoate?
The IUPAC name of 7-bromoheptyl dodecanoate (CID 167312758) is 7-bromoheptyl dodecanoate.
What is the SMILES notation for 7-bromoheptyl dodecanoate?
The canonical SMILES for 7-bromoheptyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCBr.
What is the InChIKey of 7-bromoheptyl dodecanoate?
The InChIKey is TXQGBXUQXXZABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BrO2/c1-2-3-4-5-6-7-8-10-13-16-19(21)22-18-15-12-9-11-14-17-20/h2-18H2,1H3.
What are the key properties of 7-bromoheptyl dodecanoate?
7-bromoheptyl dodecanoate has a molecular weight of 377.41 g/mol, XLogP of 6.80, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoheptyl dodecanoate is sourced from PubChem (CID 167312758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).