1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene

C14H26 — CID 123476959

IUPAC1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene
SMILESCCC(C(C)C1=CC1C)C(C)C(C)C
InChIInChI=1S/C14H26/c1-7-13(11(5)9(2)3)12(6)14-8-10(14)4/h8-13H,7H2,1-6H3
InChIKeyFKJQAIJHZRMFBJ-UHFFFAOYSA-N
MW194.36 g/mol
LogP4.52
Rot. Bonds5

About 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene

1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene (PubChem CID 123476959) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene.

Molecular Properties

Compound Name1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene
PubChem CID123476959
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene
SMILESCCC(C(C)C1=CC1C)C(C)C(C)C
InChIInChI=1S/C14H26/c1-7-13(11(5)9(2)3)12(6)14-8-10(14)4/h8-13H,7H2,1-6H3
InChIKeyFKJQAIJHZRMFBJ-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.52
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

1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(-)-Caryophyllene
CID 5281515
(+)-Limonene
CID 440917
Limonene, (-)-
CID 439250
3-Carene
CID 26049
(+)-3-Carene
CID 443156
beta-Cadinene
CID 10657
Beta-Bisabolene
CID 10104370
(-)-Isocaryophyllene
CID 5281522
delta-Cadinene
CID 441005
Elemene
CID 12309449
Alpha-muurolene, (-)-
CID 12306047

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene?
The IUPAC name of 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene (CID 123476959) is 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene.
What is the SMILES notation for 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene?
The canonical SMILES for 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene is CCC(C(C)C1=CC1C)C(C)C(C)C.
What is the InChIKey of 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene?
The InChIKey is FKJQAIJHZRMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26/c1-7-13(11(5)9(2)3)12(6)14-8-10(14)4/h8-13H,7H2,1-6H3.
What are the key properties of 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene?
1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene has a molecular weight of 194.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4,5-dimethylhexan-2-yl)-3-methylcyclopropene is sourced from PubChem (CID 123476959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).