5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene

C20H20 — CID 123661319

IUPAC5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene
SMILESCCC(C)c1c2ccccc2cc2c3c(ccc12)CC3
InChIInChI=1S/C20H20/c1-3-13(2)20-17-7-5-4-6-15(17)12-19-16-10-8-14(16)9-11-18(19)20/h4-7,9,11-13H,3,8,10H2,1-2H3
InChIKeyIEPQWGAESZQUOR-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.61
Rot. Bonds2

About 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene

5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene (PubChem CID 123661319) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene.

Molecular Properties

Compound Name5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene
PubChem CID123661319
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene
SMILESCCC(C)c1c2ccccc2cc2c3c(ccc12)CC3
InChIInChI=1S/C20H20/c1-3-13(2)20-17-7-5-4-6-15(17)12-19-16-10-8-14(16)9-11-18(19)20/h4-7,9,11-13H,3,8,10H2,1-2H3
InChIKeyIEPQWGAESZQUOR-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 145179734
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CID 174587374
2,2-dimethyl-3,4-dihydro-1H-picene
CID 14298822
bis(9-butan-2-yl-10-ethylanthracene);ethane;methane
CID 165083204
anthracene;6-ethyl-1,2,3,4-tetrahydrochrysene
CID 174858914
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
23,24-dimethoxypentacyclo[13.7.1.14,12.05,10.017,22]tetracosa-1(23),4(24),5,7,9,11,15,17,19,21-decaene
CID 102091436
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
CID 123712961
1,2-di(butan-2-yl)-3,4-dimethylnaphthalene
CID 3020866
CID 174884926
CID 174884926

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene?
The IUPAC name of 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene (CID 123661319) is 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene.
What is the SMILES notation for 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene?
The canonical SMILES for 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene is CCC(C)c1c2ccccc2cc2c3c(ccc12)CC3.
What is the InChIKey of 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene?
The InChIKey is IEPQWGAESZQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-3-13(2)20-17-7-5-4-6-15(17)12-19-16-10-8-14(16)9-11-18(19)20/h4-7,9,11-13H,3,8,10H2,1-2H3.
What are the key properties of 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene?
5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene has a molecular weight of 260.38 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene is sourced from PubChem (CID 123661319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).