(3S)-1-bromo-3,7-dimethyloctane

C10H21Br — CID 12801558

IUPAC(3S)-1-bromo-3,7-dimethyloctane
SMILESCC(C)CCC[C@H](C)CCBr
InChIInChI=1S/C10H21Br/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyVGSUDZKDSKCYJP-JTQLQIEISA-N
MW221.18 g/mol
LogP4.23
Rot. Bonds6

About (3S)-1-bromo-3,7-dimethyloctane

(3S)-1-bromo-3,7-dimethyloctane (PubChem CID 12801558) has the molecular formula C10H21Br and a molecular weight of 221.18 g/mol. Its IUPAC name is (3S)-1-bromo-3,7-dimethyloctane.

Molecular Properties

Compound Name(3S)-1-bromo-3,7-dimethyloctane
PubChem CID12801558
Molecular FormulaC10H21Br
Molecular Weight221.18 g/mol
Exact Mass220.08
IUPAC Name(3S)-1-bromo-3,7-dimethyloctane
SMILESCC(C)CCC[C@H](C)CCBr
InChIInChI=1S/C10H21Br/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyVGSUDZKDSKCYJP-JTQLQIEISA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-bromo-3,7-dimethyloctane?
The IUPAC name of (3S)-1-bromo-3,7-dimethyloctane (CID 12801558) is (3S)-1-bromo-3,7-dimethyloctane.
What is the SMILES notation for (3S)-1-bromo-3,7-dimethyloctane?
The canonical SMILES for (3S)-1-bromo-3,7-dimethyloctane is CC(C)CCC[C@H](C)CCBr.
What is the InChIKey of (3S)-1-bromo-3,7-dimethyloctane?
The InChIKey is VGSUDZKDSKCYJP-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21Br/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-bromo-3,7-dimethyloctane?
(3S)-1-bromo-3,7-dimethyloctane has a molecular weight of 221.18 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-bromo-3,7-dimethyloctane is sourced from PubChem (CID 12801558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).