11-(7-bromoheptyl)tricosane

C30H61Br — CID 175669850

IUPAC11-(7-bromoheptyl)tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCBr)CCCCCCCCCC
InChIInChI=1S/C30H61Br/c1-3-5-7-9-11-13-14-16-19-23-27-30(28-24-20-17-21-25-29-31)26-22-18-15-12-10-8-6-4-2/h30H,3-29H2,1-2H3
InChIKeyPEDXYZQGMFPXDW-UHFFFAOYSA-N
MW501.72 g/mol
LogP12.18
Rot. Bonds27

About 11-(7-bromoheptyl)tricosane

11-(7-bromoheptyl)tricosane (PubChem CID 175669850) has the molecular formula C30H61Br and a molecular weight of 501.72 g/mol. Its IUPAC name is 11-(7-bromoheptyl)tricosane.

Molecular Properties

Compound Name11-(7-bromoheptyl)tricosane
PubChem CID175669850
Molecular FormulaC30H61Br
Molecular Weight501.72 g/mol
Exact Mass500.40
IUPAC Name11-(7-bromoheptyl)tricosane
SMILESCCCCCCCCCCCCC(CCCCCCCBr)CCCCCCCCCC
InChIInChI=1S/C30H61Br/c1-3-5-7-9-11-13-14-16-19-23-27-30(28-24-20-17-21-25-29-31)26-22-18-15-12-10-8-6-4-2/h30H,3-29H2,1-2H3
InChIKeyPEDXYZQGMFPXDW-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 512.18
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

1-bromo-8-pentyltridecane
CID 177012761
9-(3-bromopropyl)nonadecane
CID 141467595
15-(3-bromopropyl)hentriacontane
CID 18674718
9-(3-bromopropyl)heptadecane
CID 5152723
15-(2-bromoethyl)triacontane
CID 121349535
14-(2-bromoethyl)octacosane
CID 121349528
7-pentyltricosane
CID 90879409
6-pentyldocosane
CID 90762104
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of 11-(7-bromoheptyl)tricosane?
The IUPAC name of 11-(7-bromoheptyl)tricosane (CID 175669850) is 11-(7-bromoheptyl)tricosane.
What is the SMILES notation for 11-(7-bromoheptyl)tricosane?
The canonical SMILES for 11-(7-bromoheptyl)tricosane is CCCCCCCCCCCCC(CCCCCCCBr)CCCCCCCCCC.
What is the InChIKey of 11-(7-bromoheptyl)tricosane?
The InChIKey is PEDXYZQGMFPXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61Br/c1-3-5-7-9-11-13-14-16-19-23-27-30(28-24-20-17-21-25-29-31)26-22-18-15-12-10-8-6-4-2/h30H,3-29H2,1-2H3.
What are the key properties of 11-(7-bromoheptyl)tricosane?
11-(7-bromoheptyl)tricosane has a molecular weight of 501.72 g/mol, XLogP of 12.18, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(7-bromoheptyl)tricosane is sourced from PubChem (CID 175669850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).