1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane

C22H40 — CID 123589543

IUPAC1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane
SMILESC=C(C)C(C)C1(CC(C)C2CC2)CCCC(C)C(CC)CC1
InChIInChI=1S/C22H40/c1-7-20-12-14-22(19(6)16(2)3,13-8-9-17(20)4)15-18(5)21-10-11-21/h17-21H,2,7-15H2,1,3-6H3
InChIKeyYVMZEGVJKCKYTR-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.25
Rot. Bonds6

About 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane

1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane (PubChem CID 123589543) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane.

Molecular Properties

Compound Name1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane
PubChem CID123589543
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane
SMILESC=C(C)C(C)C1(CC(C)C2CC2)CCCC(C)C(CC)CC1
InChIInChI=1S/C22H40/c1-7-20-12-14-22(19(6)16(2)3,13-8-9-17(20)4)15-18(5)21-10-11-21/h17-21H,2,7-15H2,1,3-6H3
InChIKeyYVMZEGVJKCKYTR-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.25
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

Casbene
CID 5280437
(-)-Casbene
CID 5316105
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
Macrophomene
CID 165368626
1,1-Dimethyl-2-(2-methyl-2-propenyl)cyclopropane
CID 534976
4-Methylidenespiro[2.7]decane
CID 14148884
1-Pentene, 5-(2,2-dimethylcyclopropyl)-2-methyl-4-methylene-
CID 535149
3,7,11,15,15-Pentamethylbicyclo(12.1.0)pentadeca-2,6,10-triene
CID 6450251
3-Ethyl-1-fluoro-4,7-dimethyl-4-(3-methylbut-1-en-2-yl)octane
CID 146538232
1-(4-Tert-butyl-5-methylhexa-1,5-dien-2-yl)-1-fluorocyclopropane
CID 169620909
8-Methylidene-2-prop-1-en-2-ylspiro[2.5]octane
CID 12435167
4-Methylidene-1-(prop-1-en-2-yl)spiro[2.6]nonane
CID 12435173

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane?
The IUPAC name of 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane (CID 123589543) is 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane.
What is the SMILES notation for 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane?
The canonical SMILES for 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane is C=C(C)C(C)C1(CC(C)C2CC2)CCCC(C)C(CC)CC1.
What is the InChIKey of 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane?
The InChIKey is YVMZEGVJKCKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-7-20-12-14-22(19(6)16(2)3,13-8-9-17(20)4)15-18(5)21-10-11-21/h17-21H,2,7-15H2,1,3-6H3.
What are the key properties of 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane?
1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane has a molecular weight of 304.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylpropyl)-4-ethyl-5-methyl-1-(3-methylbut-3-en-2-yl)cyclooctane is sourced from PubChem (CID 123589543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).