5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane

C13H18 — CID 91253320

IUPAC5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane
SMILESCC1=C(C2C3CCC32C(C)C)C=C1
InChIInChI=1S/C13H18/c1-8(2)13-7-6-11(13)12(13)10-5-4-9(10)3/h4-5,8,11-12H,6-7H2,1-3H3
InChIKeyXRDVLPZVEHVERO-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.55
Rot. Bonds2

About 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane

5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane (PubChem CID 91253320) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane.

Molecular Properties

Compound Name5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane
PubChem CID91253320
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane
SMILESCC1=C(C2C3CCC32C(C)C)C=C1
InChIInChI=1S/C13H18/c1-8(2)13-7-6-11(13)12(13)10-5-4-9(10)3/h4-5,8,11-12H,6-7H2,1-3H3
InChIKeyXRDVLPZVEHVERO-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-6-one
CID 97304979
2,5-dimethyl-2-propan-2-ylcyclopentan-1-one
CID 12835446
3,3,5-trimethyl-1-propan-2-yltricyclo[3.2.1.02,7]octan-6-one
CID 68577169
(1R,3S,4S)-3-[(2S)-2-hydroxy-2-phenylethyl]selanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 10521865
9-ethoxy-8-hydroxy-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undecan-3-one
CID 23594298
(1aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,7b-tetrahydrocyclopropa[e]azulene
CID 162893528
tetracyclo[4.3.1.01,7.02,5]deca-2(5),3-diene
CID 123782041
(1R,2S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol
CID 91746682
(1R,7R,8R,12S)-4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 124525426
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 174178247
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 23594284
1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane
CID 157384228

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane?
The IUPAC name of 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane (CID 91253320) is 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane.
What is the SMILES notation for 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane?
The canonical SMILES for 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane is CC1=C(C2C3CCC32C(C)C)C=C1.
What is the InChIKey of 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane?
The InChIKey is XRDVLPZVEHVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-8(2)13-7-6-11(13)12(13)10-5-4-9(10)3/h4-5,8,11-12H,6-7H2,1-3H3.
What are the key properties of 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane?
5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane has a molecular weight of 174.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylcyclobuta-1,3-dien-1-yl)-1-propan-2-ylbicyclo[2.1.0]pentane is sourced from PubChem (CID 91253320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).