(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane

C12H16 — CID 163710270

IUPAC(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane
SMILESCC(CC1C2C[C@@H]12)C1C#CCC1
InChIInChI=1S/C12H16/c1-8(9-4-2-3-5-9)6-10-11-7-12(10)11/h8-12H,2,4,6-7H2,1H3/t8?,9?,10?,11-,12?/m0/s1
InChIKeyKIPMZQZMXNXBLE-CRCJWISWSA-N
MW160.26 g/mol
LogP2.69
Rot. Bonds3

About (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane

(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane (PubChem CID 163710270) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane.

Molecular Properties

Compound Name(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane
PubChem CID163710270
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane
SMILESCC(CC1C2C[C@@H]12)C1C#CCC1
InChIInChI=1S/C12H16/c1-8(9-4-2-3-5-9)6-10-11-7-12(10)11/h8-12H,2,4,6-7H2,1H3/t8?,9?,10?,11-,12?/m0/s1
InChIKeyKIPMZQZMXNXBLE-CRCJWISWSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis((1S,8R)-9-(2-methylpropyl)bicyclo[6.1.0]non-4-yne);3-propan-2-ylcyclooctyne
CID 159706434
2-(2-methylpropyl)bicyclo[1.1.0]butane
CID 123355318
6-(2-methylpropyl)bicyclo[3.1.0]hexane
CID 154519615
2-butan-2-yl-3-ethylbicyclo[2.1.0]pentane
CID 123963440
2-bicyclo[1.1.0]butanylmethanol
CID 73001174
2-cyclopropylpropylcyclobutane
CID 54087952
1-cyclopentylpropan-2-ylcyclopentane
CID 57131610
2-[2-(2-bicyclo[2.1.0]pentanyl)-3-methylbutyl]-3-methylbicyclo[2.1.0]pentane
CID 123666507
1-(4-methylhex-4-en-2-yl)-2-(2-methylpropyl)cyclopropane
CID 123792686
2-(3-butan-2-ylcyclopentyl)bicyclo[1.1.0]butane
CID 123692466
N-methyl-1-(5-tricyclo[4.2.0.02,4]octanyl)methanamine
CID 166938261
2-methyl-3-(2-methylpropyl)bicyclo[2.2.1]heptane
CID 59941268

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane?
The IUPAC name of (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane (CID 163710270) is (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane.
What is the SMILES notation for (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane?
The canonical SMILES for (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane is CC(CC1C2C[C@@H]12)C1C#CCC1.
What is the InChIKey of (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane?
The InChIKey is KIPMZQZMXNXBLE-CRCJWISWSA-N. The full InChI is InChI=1S/C12H16/c1-8(9-4-2-3-5-9)6-10-11-7-12(10)11/h8-12H,2,4,6-7H2,1H3/t8?,9?,10?,11-,12?/m0/s1.
What are the key properties of (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane?
(3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane has a molecular weight of 160.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-cyclopent-2-yn-1-ylpropyl)bicyclo[1.1.0]butane is sourced from PubChem (CID 163710270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).