1-bromoheptane;ethenol

C9H19BrO — CID 171626967

IUPAC1-bromoheptane;ethenol
SMILESC=CO.CCCCCCCBr
InChIInChI=1S/C7H15Br.C2H4O/c1-2-3-4-5-6-7-8;1-2-3/h2-7H2,1H3;2-3H,1H2
InChIKeyONSYIMUKUZDYDT-UHFFFAOYSA-N
MW223.15 g/mol
LogP4.04
Rot. Bonds5

About 1-bromoheptane;ethenol

1-bromoheptane;ethenol (PubChem CID 171626967) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromoheptane;ethenol.

Molecular Properties

Compound Name1-bromoheptane;ethenol
PubChem CID171626967
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromoheptane;ethenol
SMILESC=CO.CCCCCCCBr
InChIInChI=1S/C7H15Br.C2H4O/c1-2-3-4-5-6-7-8;1-2-3/h2-7H2,1H3;2-3H,1H2
InChIKeyONSYIMUKUZDYDT-UHFFFAOYSA-N
XLogP4.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-bromooctadecane
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Frequently Asked Questions

What is the IUPAC name of 1-bromoheptane;ethenol?
The IUPAC name of 1-bromoheptane;ethenol (CID 171626967) is 1-bromoheptane;ethenol.
What is the SMILES notation for 1-bromoheptane;ethenol?
The canonical SMILES for 1-bromoheptane;ethenol is C=CO.CCCCCCCBr.
What is the InChIKey of 1-bromoheptane;ethenol?
The InChIKey is ONSYIMUKUZDYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br.C2H4O/c1-2-3-4-5-6-7-8;1-2-3/h2-7H2,1H3;2-3H,1H2.
What are the key properties of 1-bromoheptane;ethenol?
1-bromoheptane;ethenol has a molecular weight of 223.15 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoheptane;ethenol is sourced from PubChem (CID 171626967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).