9-(3-bromopropyl)heptadecane

C20H41Br — CID 5152723

IUPAC9-(3-bromopropyl)heptadecane
SMILESCCCCCCCCC(CCCBr)CCCCCCCC
InChIInChI=1S/C20H41Br/c1-3-5-7-9-11-13-16-20(18-15-19-21)17-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyVIXUKYOLWFOJIM-UHFFFAOYSA-N
MW361.45 g/mol
LogP8.28
Rot. Bonds17

About 9-(3-bromopropyl)heptadecane

9-(3-bromopropyl)heptadecane (PubChem CID 5152723) has the molecular formula C20H41Br and a molecular weight of 361.45 g/mol. Its IUPAC name is 9-(3-bromopropyl)heptadecane.

Molecular Properties

Compound Name9-(3-bromopropyl)heptadecane
PubChem CID5152723
Molecular FormulaC20H41Br
Molecular Weight361.45 g/mol
Exact Mass360.24
IUPAC Name9-(3-bromopropyl)heptadecane
SMILESCCCCCCCCC(CCCBr)CCCCCCCC
InChIInChI=1S/C20H41Br/c1-3-5-7-9-11-13-16-20(18-15-19-21)17-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyVIXUKYOLWFOJIM-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

15-(3-bromopropyl)hentriacontane
CID 18674718
9-(3-bromopropyl)nonadecane
CID 141467595
1-bromo-8-pentyltridecane
CID 177012761
11-(7-bromoheptyl)tricosane
CID 175669850
15-(2-bromoethyl)triacontane
CID 121349535
14-(2-bromoethyl)octacosane
CID 121349528
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
6-pentyldocosane
CID 90762104
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromopropyl)heptadecane?
The IUPAC name of 9-(3-bromopropyl)heptadecane (CID 5152723) is 9-(3-bromopropyl)heptadecane.
What is the SMILES notation for 9-(3-bromopropyl)heptadecane?
The canonical SMILES for 9-(3-bromopropyl)heptadecane is CCCCCCCCC(CCCBr)CCCCCCCC.
What is the InChIKey of 9-(3-bromopropyl)heptadecane?
The InChIKey is VIXUKYOLWFOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41Br/c1-3-5-7-9-11-13-16-20(18-15-19-21)17-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of 9-(3-bromopropyl)heptadecane?
9-(3-bromopropyl)heptadecane has a molecular weight of 361.45 g/mol, XLogP of 8.28, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromopropyl)heptadecane is sourced from PubChem (CID 5152723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).