1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane

C45H76 — CID 123254894

IUPAC1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane
SMILESCC1CC(CC(C(C)CC2CCC2C)C(CC(CC(C)(C)C)(C(=C2CC2)C2(CC3CC(C)C3)CC2)C2CCC2)C2CC(C)C2)C1
InChIInChI=1S/C45H76/c1-29-18-34(19-29)25-40(33(5)24-37-13-12-32(37)4)41(38-22-31(3)23-38)27-45(28-43(6,7)8,39-10-9-11-39)42(36-14-15-36)44(16-17-44)26-35-20-30(2)21-35/h29-35,37-41H,9-28H2,1-8H3
InChIKeyAZCYCJLHEQIMBJ-UHFFFAOYSA-N
MW617.10 g/mol
LogP13.69
Rot. Bonds15

About 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane

1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane (PubChem CID 123254894) has the molecular formula C45H76 and a molecular weight of 617.10 g/mol. Its IUPAC name is 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane.

Molecular Properties

Compound Name1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane
PubChem CID123254894
Molecular FormulaC45H76
Molecular Weight617.10 g/mol
Exact Mass616.59
IUPAC Name1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane
SMILESCC1CC(CC(C(C)CC2CCC2C)C(CC(CC(C)(C)C)(C(=C2CC2)C2(CC3CC(C)C3)CC2)C2CCC2)C2CC(C)C2)C1
InChIInChI=1S/C45H76/c1-29-18-34(19-29)25-40(33(5)24-37-13-12-32(37)4)41(38-22-31(3)23-38)27-45(28-43(6,7)8,39-10-9-11-39)42(36-14-15-36)44(16-17-44)26-35-20-30(2)21-35/h29-35,37-41H,9-28H2,1-8H3
InChIKeyAZCYCJLHEQIMBJ-UHFFFAOYSA-N
XLogP13.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane?
The IUPAC name of 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane (CID 123254894) is 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane.
What is the SMILES notation for 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane?
The canonical SMILES for 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane is CC1CC(CC(C(C)CC2CCC2C)C(CC(CC(C)(C)C)(C(=C2CC2)C2(CC3CC(C)C3)CC2)C2CCC2)C2CC(C)C2)C1.
What is the InChIKey of 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane?
The InChIKey is AZCYCJLHEQIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76/c1-29-18-34(19-29)25-40(33(5)24-37-13-12-32(37)4)41(38-22-31(3)23-38)27-45(28-43(6,7)8,39-10-9-11-39)42(36-14-15-36)44(16-17-44)26-35-20-30(2)21-35/h29-35,37-41H,9-28H2,1-8H3.
What are the key properties of 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane?
1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane has a molecular weight of 617.10 g/mol, XLogP of 13.69, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclobutyl-6-[cyclopropylidene-[1-[(3-methylcyclobutyl)methyl]cyclopropyl]methyl]-2,8,8-trimethyl-1-(2-methylcyclobutyl)-3-[(3-methylcyclobutyl)methyl]nonan-4-yl]-3-methylcyclobutane is sourced from PubChem (CID 123254894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).