nonyl 7-bromoheptanoate

C16H31BrO2 — CID 167312747

IUPACnonyl 7-bromoheptanoate
SMILESCCCCCCCCCOC(=O)CCCCCCBr
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-9-12-15-19-16(18)13-10-7-8-11-14-17/h2-15H2,1H3
InChIKeyMFWBSQWJOLQNFR-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.63
Rot. Bonds14

About nonyl 7-bromoheptanoate

nonyl 7-bromoheptanoate (PubChem CID 167312747) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is nonyl 7-bromoheptanoate.

Molecular Properties

Compound Namenonyl 7-bromoheptanoate
PubChem CID167312747
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Namenonyl 7-bromoheptanoate
SMILESCCCCCCCCCOC(=O)CCCCCCBr
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-9-12-15-19-16(18)13-10-7-8-11-14-17/h2-15H2,1H3
InChIKeyMFWBSQWJOLQNFR-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.63
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'}

Analyze nonyl 7-bromoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromoheptyl dodecanoate
CID 167312758
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 nonyl 7-bromoheptanoate?
The IUPAC name of nonyl 7-bromoheptanoate (CID 167312747) is nonyl 7-bromoheptanoate.
What is the SMILES notation for nonyl 7-bromoheptanoate?
The canonical SMILES for nonyl 7-bromoheptanoate is CCCCCCCCCOC(=O)CCCCCCBr.
What is the InChIKey of nonyl 7-bromoheptanoate?
The InChIKey is MFWBSQWJOLQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-2-3-4-5-6-9-12-15-19-16(18)13-10-7-8-11-14-17/h2-15H2,1H3.
What are the key properties of nonyl 7-bromoheptanoate?
nonyl 7-bromoheptanoate has a molecular weight of 335.33 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 7-bromoheptanoate is sourced from PubChem (CID 167312747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).