5-(6-bromohexoxymethyl)cyclopenta-1,3-diene

C12H19BrO — CID 169089804

IUPAC5-(6-bromohexoxymethyl)cyclopenta-1,3-diene
SMILESBrCCCCCCOCC1C=CC=C1
InChIInChI=1S/C12H19BrO/c13-9-5-1-2-6-10-14-11-12-7-3-4-8-12/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyRRFOIHWDYYBFBI-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.70
Rot. Bonds8

About 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene

5-(6-bromohexoxymethyl)cyclopenta-1,3-diene (PubChem CID 169089804) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name5-(6-bromohexoxymethyl)cyclopenta-1,3-diene
PubChem CID169089804
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name5-(6-bromohexoxymethyl)cyclopenta-1,3-diene
SMILESBrCCCCCCOCC1C=CC=C1
InChIInChI=1S/C12H19BrO/c13-9-5-1-2-6-10-14-11-12-7-3-4-8-12/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyRRFOIHWDYYBFBI-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.70
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'}

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Related Compounds

5-(6-iodohexoxymethyl)cyclopenta-1,3-diene
CID 102072853
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
5-(5-bromopentyl)cyclopenta-1,3-diene
CID 101201216
9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
CID 101135131
4-bromobutoxymethylcyclopentane
CID 66323692
11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
CID 11986807
3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54245127
(1R,8S)-9-(5-bromopentoxymethyl)bicyclo[6.1.0]non-4-yne
CID 177466112
1-bromo-8-butoxyoctane
CID 88564770
1-(6-bromohexoxy)decane
CID 163381140
1-bromo-7-heptoxyheptane
CID 59707760

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene?
The IUPAC name of 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene (CID 169089804) is 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene?
The canonical SMILES for 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene is BrCCCCCCOCC1C=CC=C1.
What is the InChIKey of 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene?
The InChIKey is RRFOIHWDYYBFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c13-9-5-1-2-6-10-14-11-12-7-3-4-8-12/h3-4,7-8,12H,1-2,5-6,9-11H2.
What are the key properties of 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene?
5-(6-bromohexoxymethyl)cyclopenta-1,3-diene has a molecular weight of 259.19 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromohexoxymethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 169089804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).