3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene

C21H29BrO2 — CID 175116212

IUPAC3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene
SMILESCCCCOC1(CBr)C=CC(OCCCC)(c2ccccc2)C=C1
InChIInChI=1S/C21H29BrO2/c1-3-5-16-23-20(18-22)12-14-21(15-13-20,24-17-6-4-2)19-10-8-7-9-11-19/h7-15H,3-6,16-18H2,1-2H3
InChIKeyRTPOTMHPPPRPNV-UHFFFAOYSA-N
MW393.37 g/mol
LogP5.78
Rot. Bonds10

About 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene

3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene (PubChem CID 175116212) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene
PubChem CID175116212
Molecular FormulaC21H29BrO2
Molecular Weight393.37 g/mol
Exact Mass392.14
IUPAC Name3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene
SMILESCCCCOC1(CBr)C=CC(OCCCC)(c2ccccc2)C=C1
InChIInChI=1S/C21H29BrO2/c1-3-5-16-23-20(18-22)12-14-21(15-13-20,24-17-6-4-2)19-10-8-7-9-11-19/h7-15H,3-6,16-18H2,1-2H3
InChIKeyRTPOTMHPPPRPNV-UHFFFAOYSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-(2-butoxyethoxy)-3-phenyldioxirane
CID 174256197
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
[(1R,2R)-2-butoxy-2-methylcyclopropyl]benzene
CID 102422403
butoxy-ethoxy-phenylphosphane;ethane
CID 142525942
butoxymethylbenzene;ethane
CID 145341806
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
3-butoxy-1,3-difluoro-6-phenylcyclohexa-1,4-diene
CID 67939834
2-butoxy-4-methyl-2-phenylmorpholine;hydrochloride
CID 3079158
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,4-dibutoxynaphthalene
CID 22016411
2,6-dibutoxypyridine
CID 67437244
3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane
CID 102048100

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene (CID 175116212) is 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene is CCCCOC1(CBr)C=CC(OCCCC)(c2ccccc2)C=C1.
What is the InChIKey of 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene?
The InChIKey is RTPOTMHPPPRPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-3-5-16-23-20(18-22)12-14-21(15-13-20,24-17-6-4-2)19-10-8-7-9-11-19/h7-15H,3-6,16-18H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene?
3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene has a molecular weight of 393.37 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3,6-dibutoxy-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 175116212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).