1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene

C49H82 — CID 123712601

IUPAC1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene
SMILESCCC(=C=CC1=CC(C)(C2CC(CC(C)CC3CC3C(C)C(C)C(C)=C(C)C(C)C=C(C)C(C)CC)C2C)C1)CC1(CC)CC1C(C)(C)C
InChIInChI=1S/C49H82/c1-17-32(5)33(6)24-34(7)35(8)36(9)37(10)38(11)44-25-43(44)23-31(4)22-42-26-45(39(42)12)48(16)27-41(28-48)21-20-40(18-2)29-49(19-3)30-46(49)47(13,14)15/h21,24,27,31-32,34,37-39,42-46H,17-19,22-23,25-26,28-30H2,1-16H3
InChIKeyZUVMZUUTXALKJT-UHFFFAOYSA-N
MW671.20 g/mol
LogP15.23
Rot. Bonds17

About 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene

1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene (PubChem CID 123712601) has the molecular formula C49H82 and a molecular weight of 671.20 g/mol. Its IUPAC name is 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene.

Molecular Properties

Compound Name1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene
PubChem CID123712601
Molecular FormulaC49H82
Molecular Weight671.20 g/mol
Exact Mass670.64
IUPAC Name1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene
SMILESCCC(=C=CC1=CC(C)(C2CC(CC(C)CC3CC3C(C)C(C)C(C)=C(C)C(C)C=C(C)C(C)CC)C2C)C1)CC1(CC)CC1C(C)(C)C
InChIInChI=1S/C49H82/c1-17-32(5)33(6)24-34(7)35(8)36(9)37(10)38(11)44-25-43(44)23-31(4)22-42-26-45(39(42)12)48(16)27-41(28-48)21-20-40(18-2)29-49(19-3)30-46(49)47(13,14)15/h21,24,27,31-32,34,37-39,42-46H,17-19,22-23,25-26,28-30H2,1-16H3
InChIKeyZUVMZUUTXALKJT-UHFFFAOYSA-N
XLogP15.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.20
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene?
The IUPAC name of 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene (CID 123712601) is 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene.
What is the SMILES notation for 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene?
The canonical SMILES for 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene is CCC(=C=CC1=CC(C)(C2CC(CC(C)CC3CC3C(C)C(C)C(C)=C(C)C(C)C=C(C)C(C)CC)C2C)C1)CC1(CC)CC1C(C)(C)C.
What is the InChIKey of 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene?
The InChIKey is ZUVMZUUTXALKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82/c1-17-32(5)33(6)24-34(7)35(8)36(9)37(10)38(11)44-25-43(44)23-31(4)22-42-26-45(39(42)12)48(16)27-41(28-48)21-20-40(18-2)29-49(19-3)30-46(49)47(13,14)15/h21,24,27,31-32,34,37-39,42-46H,17-19,22-23,25-26,28-30H2,1-16H3.
What are the key properties of 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene?
1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene has a molecular weight of 671.20 g/mol, XLogP of 15.23, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-tert-butyl-1-ethylcyclopropyl)methyl]penta-1,2-dienyl]-3-[3-[3-[2-(3,4,5,6,8,9-hexamethylundeca-4,7-dien-2-yl)cyclopropyl]-2-methylpropyl]-2-methylcyclobutyl]-3-methylcyclobutene is sourced from PubChem (CID 123712601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).