[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane

C39H68 — CID 123435900

IUPAC[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane
SMILESCCC(C)CC=CC(C(C)=C(C)C(C)CCC1CCC1)C(C(C)=CC1CC1(C)CC)C1CC1(C)CCC(C)C
InChIInChI=1S/C39H68/c1-12-28(5)16-14-19-35(32(9)31(8)29(6)20-21-33-17-15-18-33)37(30(7)24-34-25-38(34,10)13-2)36-26-39(36,11)23-22-27(3)4/h14,19,24,27-29,33-37H,12-13,15-18,20-23,25-26H2,1-11H3
InChIKeySLPHHZVXZNSQPB-UHFFFAOYSA-N
MW536.97 g/mol
LogP12.61
Rot. Bonds17

About [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane

[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane (PubChem CID 123435900) has the molecular formula C39H68 and a molecular weight of 536.97 g/mol. Its IUPAC name is [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane.

Molecular Properties

Compound Name[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane
PubChem CID123435900
Molecular FormulaC39H68
Molecular Weight536.97 g/mol
Exact Mass536.53
IUPAC Name[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane
SMILESCCC(C)CC=CC(C(C)=C(C)C(C)CCC1CCC1)C(C(C)=CC1CC1(C)CC)C1CC1(C)CCC(C)C
InChIInChI=1S/C39H68/c1-12-28(5)16-14-19-35(32(9)31(8)29(6)20-21-33-17-15-18-33)37(30(7)24-34-25-38(34,10)13-2)36-26-39(36,11)23-22-27(3)4/h14,19,24,27-29,33-37H,12-13,15-18,20-23,25-26H2,1-11H3
InChIKeySLPHHZVXZNSQPB-UHFFFAOYSA-N
XLogP12.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane?
The IUPAC name of [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane (CID 123435900) is [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane.
What is the SMILES notation for [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane?
The canonical SMILES for [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane is CCC(C)CC=CC(C(C)=C(C)C(C)CCC1CCC1)C(C(C)=CC1CC1(C)CC)C1CC1(C)CCC(C)C.
What is the InChIKey of [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane?
The InChIKey is SLPHHZVXZNSQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68/c1-12-28(5)16-14-19-35(32(9)31(8)29(6)20-21-33-17-15-18-33)37(30(7)24-34-25-38(34,10)13-2)36-26-39(36,11)23-22-27(3)4/h14,19,24,27-29,33-37H,12-13,15-18,20-23,25-26H2,1-11H3.
What are the key properties of [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane?
[6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane has a molecular weight of 536.97 g/mol, XLogP of 12.61, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-ethyl-2-methylcyclopropyl)-2-methyl-1-[2-methyl-2-(3-methylbutyl)cyclopropyl]prop-2-enyl]-3,4,5,10-tetramethyldodeca-4,7-dienyl]cyclobutane is sourced from PubChem (CID 123435900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).