1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane

C21H38 — CID 123596005

IUPAC1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane
SMILESCCC(C)C(C)(CC)C(C)C1(C)C2(C)CC(C)C21C1CC1
InChIInChI=1S/C21H38/c1-9-14(3)18(6,10-2)16(5)20(8)19(7)13-15(4)21(19,20)17-11-12-17/h14-17H,9-13H2,1-8H3
InChIKeyKHXOUGMTFBGNGQ-UHFFFAOYSA-N
MW290.54 g/mol
LogP6.55
Rot. Bonds6

About 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane

1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane (PubChem CID 123596005) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane.

Molecular Properties

Compound Name1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane
PubChem CID123596005
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane
SMILESCCC(C)C(C)(CC)C(C)C1(C)C2(C)CC(C)C21C1CC1
InChIInChI=1S/C21H38/c1-9-14(3)18(6,10-2)16(5)20(8)19(7)13-15(4)21(19,20)17-11-12-17/h14-17H,9-13H2,1-8H3
InChIKeyKHXOUGMTFBGNGQ-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane?
The IUPAC name of 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane (CID 123596005) is 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane.
What is the SMILES notation for 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane?
The canonical SMILES for 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane is CCC(C)C(C)(CC)C(C)C1(C)C2(C)CC(C)C21C1CC1.
What is the InChIKey of 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane?
The InChIKey is KHXOUGMTFBGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-9-14(3)18(6,10-2)16(5)20(8)19(7)13-15(4)21(19,20)17-11-12-17/h14-17H,9-13H2,1-8H3.
What are the key properties of 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane?
1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane has a molecular weight of 290.54 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(3-ethyl-3,4-dimethylhexan-2-yl)-2,4,5-trimethylbicyclo[2.1.0]pentane is sourced from PubChem (CID 123596005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).