2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene

C12H20 — CID 91269342

IUPAC2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene
SMILESCCCC(C)CC1C(C)C2=CC21
InChIInChI=1S/C12H20/c1-4-5-8(2)6-10-9(3)11-7-12(10)11/h7-10,12H,4-6H2,1-3H3
InChIKeyGWIYKRGACQXTCH-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.63
Rot. Bonds4

About 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene

2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene (PubChem CID 91269342) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene.

Molecular Properties

Compound Name2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene
PubChem CID91269342
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene
SMILESCCCC(C)CC1C(C)C2=CC21
InChIInChI=1S/C12H20/c1-4-5-8(2)6-10-9(3)11-7-12(10)11/h7-10,12H,4-6H2,1-3H3
InChIKeyGWIYKRGACQXTCH-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(-)-Caryophyllene
CID 5281515
(-)-Isocaryophyllene
CID 5281522
Trans-alpha-Bergamotene
CID 6429302
alpha-CIS-BERGAMOTENE
CID 6429303
Caryophyllene,alpha + beta mixt.
CID 5354499
(E)-2-epi-beta-caryophyllene
CID 6429274
alpha-Bergamotene
CID 86608
(+)-beta-Caryophyllene
CID 20831623
Sesquithujene
CID 25147318
(1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CID 53439065
Npc215012
CID 91753502
7-Epi-sesquithujene
CID 56927990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene?
The IUPAC name of 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene (CID 91269342) is 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene.
What is the SMILES notation for 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene?
The canonical SMILES for 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene is CCCC(C)CC1C(C)C2=CC21.
What is the InChIKey of 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene?
The InChIKey is GWIYKRGACQXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-4-5-8(2)6-10-9(3)11-7-12(10)11/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene?
2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene has a molecular weight of 164.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylpentyl)bicyclo[2.1.0]pent-1(5)-ene is sourced from PubChem (CID 91269342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).