5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane

C23H35BrO2 — CID 91146921

IUPAC5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane
SMILESC1CCOC1.C=CCCCBr.CCCCC1Cc2cc(C)ccc2C1=O
InChIInChI=1S/C14H18O.C5H9Br.C4H8O/c1-3-4-5-11-9-12-8-10(2)6-7-13(12)14(11)15;1-2-3-4-5-6;1-2-4-5-3-1/h6-8,11H,3-5,9H2,1-2H3;2H,1,3-5H2;1-4H2
InChIKeyVITFEOGREWXEPF-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.68
Rot. Bonds6

About 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane

5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane (PubChem CID 91146921) has the molecular formula C23H35BrO2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane.

Molecular Properties

Compound Name5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane
PubChem CID91146921
Molecular FormulaC23H35BrO2
Molecular Weight423.44 g/mol
Exact Mass422.18
IUPAC Name5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane
SMILESC1CCOC1.C=CCCCBr.CCCCC1Cc2cc(C)ccc2C1=O
InChIInChI=1S/C14H18O.C5H9Br.C4H8O/c1-3-4-5-11-9-12-8-10(2)6-7-13(12)14(11)15;1-2-3-4-5-6;1-2-4-5-3-1/h6-8,11H,3-5,9H2,1-2H3;2H,1,3-5H2;1-4H2
InChIKeyVITFEOGREWXEPF-UHFFFAOYSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.68
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

5-methyl-2-propyl-2,3-dihydroinden-1-one
CID 102386664
2-[2-(dimethylamino)ethyl]-5-methyl-2,3-dihydroinden-1-one
CID 11009402
4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
CID 13254244
(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one
CID 177205826
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CID 144521975
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CID 162121453
(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
CID 67713899
3-hexyl-5-methyl-2,3-dihydroinden-1-one
CID 14895354
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CID 157340233
ethyl 3-(6-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 118477285
buta-1,3-diene;ethane;1-fluorobutane;5-methyl-2,3-dihydro-1H-inden-2-amine
CID 162687899
butane;2,7-dimethyl-9H-fluorene;ethane;methane
CID 143631351

Frequently Asked Questions

What is the IUPAC name of 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane?
The IUPAC name of 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane (CID 91146921) is 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane.
What is the SMILES notation for 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane?
The canonical SMILES for 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane is C1CCOC1.C=CCCCBr.CCCCC1Cc2cc(C)ccc2C1=O.
What is the InChIKey of 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane?
The InChIKey is VITFEOGREWXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.C5H9Br.C4H8O/c1-3-4-5-11-9-12-8-10(2)6-7-13(12)14(11)15;1-2-3-4-5-6;1-2-4-5-3-1/h6-8,11H,3-5,9H2,1-2H3;2H,1,3-5H2;1-4H2.
What are the key properties of 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane?
5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane has a molecular weight of 423.44 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopent-1-ene;2-butyl-5-methyl-2,3-dihydroinden-1-one;oxolane is sourced from PubChem (CID 91146921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).