2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]

C13H22 — CID 123756901

IUPAC2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]
SMILESCCCCCC1CC12C1CCC2C1
InChIInChI=1S/C13H22/c1-2-3-4-5-12-9-13(12)10-6-7-11(13)8-10/h10-12H,2-9H2,1H3
InChIKeyYHMSHAOJAGJRRD-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.00
Rot. Bonds4

About 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]

2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane] (PubChem CID 123756901) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane].

Molecular Properties

Compound Name2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]
PubChem CID123756901
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]
SMILESCCCCCC1CC12C1CCC2C1
InChIInChI=1S/C13H22/c1-2-3-4-5-12-9-13(12)10-6-7-11(13)8-10/h10-12H,2-9H2,1H3
InChIKeyYHMSHAOJAGJRRD-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1,1-dimethyl-2-octylcyclopropane
CID 15329257
1,1-dibromo-2-octylcyclopropane
CID 2780238
1,1-dichloro-2-octylcyclopropane
CID 10799099
(2R)-1,1-difluoro-2-octylcyclopropane
CID 122227717
1-cyclopropyl-2-pentylcyclopentan-1-ol
CID 118117047
2-butyl-1-methyl-1-nitrosocyclopropane
CID 88564371
3-tridecylcyclopentan-1-ol
CID 67606099
cis-(1S,2S)-1,2-dihexylcyclopropan-1-ol
CID 14921306
hexane;pentylcyclopropane
CID 159592467
N-ethyl-1-methyl-2-pentylcyclopropan-1-amine
CID 123705841
2-hexyl-1,1-dimethoxycyclobutane
CID 11412991

Frequently Asked Questions

What is the IUPAC name of 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]?
The IUPAC name of 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane] (CID 123756901) is 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane].
What is the SMILES notation for 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]?
The canonical SMILES for 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane] is CCCCCC1CC12C1CCC2C1.
What is the InChIKey of 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]?
The InChIKey is YHMSHAOJAGJRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-2-3-4-5-12-9-13(12)10-6-7-11(13)8-10/h10-12H,2-9H2,1H3.
What are the key properties of 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane]?
2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane] has a molecular weight of 178.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-pentylspiro[bicyclo[2.1.1]hexane-5,1'-cyclopropane] is sourced from PubChem (CID 123756901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).