4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane

C14H27BrO — CID 114470056

IUPAC4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane
SMILESC=C(C)CCOCC(CBr)(CCC)CCC
InChIInChI=1S/C14H27BrO/c1-5-8-14(11-15,9-6-2)12-16-10-7-13(3)4/h3,5-12H2,1-2,4H3
InChIKeyJPINHMXHHLJENW-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.95
Rot. Bonds10

About 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane

4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane (PubChem CID 114470056) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane
PubChem CID114470056
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane
SMILESC=C(C)CCOCC(CBr)(CCC)CCC
InChIInChI=1S/C14H27BrO/c1-5-8-14(11-15,9-6-2)12-16-10-7-13(3)4/h3,5-12H2,1-2,4H3
InChIKeyJPINHMXHHLJENW-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane (CID 114470056) is 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane is C=C(C)CCOCC(CBr)(CCC)CCC.
What is the InChIKey of 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane?
The InChIKey is JPINHMXHHLJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-5-8-14(11-15,9-6-2)12-16-10-7-13(3)4/h3,5-12H2,1-2,4H3.
What are the key properties of 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane?
4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane has a molecular weight of 291.27 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3-methylbut-3-enoxymethyl)heptane is sourced from PubChem (CID 114470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).