1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane

C48H88 — CID 123424761

IUPAC1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane
SMILESC=C(C=CCCCC)CC1CCC1C(C)C1CC1CC(CCCCCC1(C)C(CCCCCC)C1(C)C)CCC(CC(C)CC)C(C)C
InChIInChI=1S/C48H88/c1-12-15-17-20-24-38(7)33-42-29-30-44(42)39(8)45-35-43(45)34-40(27-28-41(36(4)5)32-37(6)14-3)25-21-19-23-31-48(11)46(47(48,9)10)26-22-18-16-13-2/h20,24,36-37,39-46H,7,12-19,21-23,25-35H2,1-6,8-11H3
InChIKeyFINKXRSOFOFUAM-UHFFFAOYSA-N
MW665.23 g/mol
LogP16.06
Rot. Bonds28

About 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane

1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane (PubChem CID 123424761) has the molecular formula C48H88 and a molecular weight of 665.23 g/mol. Its IUPAC name is 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane.

Molecular Properties

Compound Name1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane
PubChem CID123424761
Molecular FormulaC48H88
Molecular Weight665.23 g/mol
Exact Mass664.69
IUPAC Name1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane
SMILESC=C(C=CCCCC)CC1CCC1C(C)C1CC1CC(CCCCCC1(C)C(CCCCCC)C1(C)C)CCC(CC(C)CC)C(C)C
InChIInChI=1S/C48H88/c1-12-15-17-20-24-38(7)33-42-29-30-44(42)39(8)45-35-43(45)34-40(27-28-41(36(4)5)32-37(6)14-3)25-21-19-23-31-48(11)46(47(48,9)10)26-22-18-16-13-2/h20,24,36-37,39-46H,7,12-19,21-23,25-35H2,1-6,8-11H3
InChIKeyFINKXRSOFOFUAM-UHFFFAOYSA-N
XLogP16.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.23
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane?
The IUPAC name of 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane (CID 123424761) is 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane.
What is the SMILES notation for 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane?
The canonical SMILES for 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane is C=C(C=CCCCC)CC1CCC1C(C)C1CC1CC(CCCCCC1(C)C(CCCCCC)C1(C)C)CCC(CC(C)CC)C(C)C.
What is the InChIKey of 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane?
The InChIKey is FINKXRSOFOFUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88/c1-12-15-17-20-24-38(7)33-42-29-30-44(42)39(8)45-35-43(45)34-40(27-28-41(36(4)5)32-37(6)14-3)25-21-19-23-31-48(11)46(47(48,9)10)26-22-18-16-13-2/h20,24,36-37,39-46H,7,12-19,21-23,25-35H2,1-6,8-11H3.
What are the key properties of 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane?
1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane has a molecular weight of 665.23 g/mol, XLogP of 16.06, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-[5-(3-hexyl-1,2,2-trimethylcyclopropyl)pentyl]-7-methyl-5-propan-2-ylnonyl]cyclopropyl]ethyl]-2-(2-methylideneoct-3-enyl)cyclobutane is sourced from PubChem (CID 123424761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).