2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane

C34H62 — CID 123284728

IUPAC2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane
SMILESC=CCC(C)(CCCCC1C(CCCCCCCCCCC)C1CC1CC1)C1CC(C)C1(C)C
InChIInChI=1S/C34H62/c1-7-9-10-11-12-13-14-15-16-19-29-30(31(29)26-28-21-22-28)20-17-18-24-34(6,23-8-2)32-25-27(3)33(32,4)5/h8,27-32H,2,7,9-26H2,1,3-6H3
InChIKeyRGDMBTZXGHBIOQ-UHFFFAOYSA-N
MW470.87 g/mol
LogP11.39
Rot. Bonds20

About 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane

2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane (PubChem CID 123284728) has the molecular formula C34H62 and a molecular weight of 470.87 g/mol. Its IUPAC name is 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane.

Molecular Properties

Compound Name2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane
PubChem CID123284728
Molecular FormulaC34H62
Molecular Weight470.87 g/mol
Exact Mass470.49
IUPAC Name2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane
SMILESC=CCC(C)(CCCCC1C(CCCCCCCCCCC)C1CC1CC1)C1CC(C)C1(C)C
InChIInChI=1S/C34H62/c1-7-9-10-11-12-13-14-15-16-19-29-30(31(29)26-28-21-22-28)20-17-18-24-34(6,23-8-2)32-25-27(3)33(32,4)5/h8,27-32H,2,7,9-26H2,1,3-6H3
InChIKeyRGDMBTZXGHBIOQ-UHFFFAOYSA-N
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.87
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane with MolForge

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Related Compounds

1-[1-(2-But-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane
CID 141313638
7-Ethenyldispiro[2.0.24.23]octane
CID 14027197
(8-Cyclobutyl-7-cyclopentyl-8-cyclopropyl-6-ethyl-6-methyl-5-propylpentadec-14-en-7-yl)cyclohexane
CID 57194360
1,3-Bis[(2-ethenylcyclopropyl)methyl]cyclobutane
CID 59422098
5-Ethyl-2-[7-(1-ethyl-2-methylcyclopropyl)hepta-2,3-dien-2-yl]spiro[2.2]pentane
CID 90692248
4-Ethenyl-2-ethyl-2-methylbicyclo[1.1.0]butane
CID 90739297
4-[3,4-Dimethyl-3-(1-methylcyclopropyl)pentyl]-8-[[2-ethyl-1-(6-methyloct-7-en-2-yl)cyclobutyl]methyl]-1,3,9-trimethyltricyclo[7.1.0.02,4]decane
CID 90758965
10-[3,6-Dimethyl-5-(2-methylcyclopropyl)-2-prop-1-en-2-ylnonyl]-1,2-dimethylbicyclo[9.1.0]dodec-5-ene
CID 90769995
12-Butyl-9-ethenyl-5-ethyl-2,3,5,10,11,15,17-heptamethyloctadecane
CID 90783542
1-But-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
CID 90786500
1-Butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane
CID 90854279
1-Hept-6-enyl-1-methyl-3-pent-1-en-3-ylcyclobutane
CID 90854721

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane?
The IUPAC name of 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane (CID 123284728) is 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane.
What is the SMILES notation for 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane?
The canonical SMILES for 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane is C=CCC(C)(CCCCC1C(CCCCCCCCCCC)C1CC1CC1)C1CC(C)C1(C)C.
What is the InChIKey of 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane?
The InChIKey is RGDMBTZXGHBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62/c1-7-9-10-11-12-13-14-15-16-19-29-30(31(29)26-28-21-22-28)20-17-18-24-34(6,23-8-2)32-25-27(3)33(32,4)5/h8,27-32H,2,7,9-26H2,1,3-6H3.
What are the key properties of 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane?
2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane has a molecular weight of 470.87 g/mol, XLogP of 11.39, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(cyclopropylmethyl)-3-undecylcyclopropyl]-4-methyloct-1-en-4-yl]-1,1,4-trimethylcyclobutane is sourced from PubChem (CID 123284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).