1-bromo-8-pentyltridecane

C18H37Br — CID 177012761

IUPAC1-bromo-8-pentyltridecane
SMILESCCCCCC(CCCCC)CCCCCCCBr
InChIInChI=1S/C18H37Br/c1-3-5-10-14-18(15-11-6-4-2)16-12-8-7-9-13-17-19/h18H,3-17H2,1-2H3
InChIKeyZWLIHPZMKINGHN-UHFFFAOYSA-N
MW333.40 g/mol
LogP7.50
Rot. Bonds15

About 1-bromo-8-pentyltridecane

1-bromo-8-pentyltridecane (PubChem CID 177012761) has the molecular formula C18H37Br and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-bromo-8-pentyltridecane.

Molecular Properties

Compound Name1-bromo-8-pentyltridecane
PubChem CID177012761
Molecular FormulaC18H37Br
Molecular Weight333.40 g/mol
Exact Mass332.21
IUPAC Name1-bromo-8-pentyltridecane
SMILESCCCCCC(CCCCC)CCCCCCCBr
InChIInChI=1S/C18H37Br/c1-3-5-10-14-18(15-11-6-4-2)16-12-8-7-9-13-17-19/h18H,3-17H2,1-2H3
InChIKeyZWLIHPZMKINGHN-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.40
LogP ≤ 57.50
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

11-(7-bromoheptyl)tricosane
CID 175669850
15-(3-bromopropyl)hentriacontane
CID 18674718
9-(3-bromopropyl)nonadecane
CID 141467595
9-(3-bromopropyl)heptadecane
CID 5152723
15-(2-bromoethyl)triacontane
CID 121349535
14-(2-bromoethyl)octacosane
CID 121349528
7-pentyltricosane
CID 90879409
11-pentylheptacosane
CID 91575569
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 1-bromo-8-pentyltridecane?
The IUPAC name of 1-bromo-8-pentyltridecane (CID 177012761) is 1-bromo-8-pentyltridecane.
What is the SMILES notation for 1-bromo-8-pentyltridecane?
The canonical SMILES for 1-bromo-8-pentyltridecane is CCCCCC(CCCCC)CCCCCCCBr.
What is the InChIKey of 1-bromo-8-pentyltridecane?
The InChIKey is ZWLIHPZMKINGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37Br/c1-3-5-10-14-18(15-11-6-4-2)16-12-8-7-9-13-17-19/h18H,3-17H2,1-2H3.
What are the key properties of 1-bromo-8-pentyltridecane?
1-bromo-8-pentyltridecane has a molecular weight of 333.40 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-pentyltridecane is sourced from PubChem (CID 177012761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).