(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene

C10H17BrO — CID 144940174

IUPAC(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene
SMILESCC/C=C\C=C(/C)OCCCBr
InChIInChI=1S/C10H17BrO/c1-3-4-5-7-10(2)12-9-6-8-11/h4-5,7H,3,6,8-9H2,1-2H3/b5-4-,10-7+
InChIKeyXIVXAVVHSIAURO-DOIONKORSA-N
MW233.15 g/mol
LogP3.66
Rot. Bonds6

About (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene

(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene (PubChem CID 144940174) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene
PubChem CID144940174
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene
SMILESCC/C=C\C=C(/C)OCCCBr
InChIInChI=1S/C10H17BrO/c1-3-4-5-7-10(2)12-9-6-8-11/h4-5,7H,3,6,8-9H2,1-2H3/b5-4-,10-7+
InChIKeyXIVXAVVHSIAURO-DOIONKORSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene?
The IUPAC name of (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene (CID 144940174) is (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene?
The canonical SMILES for (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene is CC/C=C\C=C(/C)OCCCBr.
What is the InChIKey of (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene?
The InChIKey is XIVXAVVHSIAURO-DOIONKORSA-N. The full InChI is InChI=1S/C10H17BrO/c1-3-4-5-7-10(2)12-9-6-8-11/h4-5,7H,3,6,8-9H2,1-2H3/b5-4-,10-7+.
What are the key properties of (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene?
(2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene has a molecular weight of 233.15 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(3-bromopropoxy)hepta-2,4-diene is sourced from PubChem (CID 144940174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).