1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane

C33H60 — CID 123812702

IUPAC1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane
SMILESCCC#CC(CC(CCC)C1CC1CC(C)(C)C(C)CC)C1CC1C(C)CCCCCCC
InChIInChI=1S/C33H60/c1-9-13-15-16-17-19-25(5)30-23-32(30)28(20-14-10-2)21-27(18-11-3)31-22-29(31)24-33(7,8)26(6)12-4/h25-32H,9-13,15-19,21-24H2,1-8H3
InChIKeyXRHXRELEFHGJOH-UHFFFAOYSA-N
MW456.84 g/mol
LogP10.55
Rot. Bonds17

About 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane

1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane (PubChem CID 123812702) has the molecular formula C33H60 and a molecular weight of 456.84 g/mol. Its IUPAC name is 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane.

Molecular Properties

Compound Name1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane
PubChem CID123812702
Molecular FormulaC33H60
Molecular Weight456.84 g/mol
Exact Mass456.47
IUPAC Name1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane
SMILESCCC#CC(CC(CCC)C1CC1CC(C)(C)C(C)CC)C1CC1C(C)CCCCCCC
InChIInChI=1S/C33H60/c1-9-13-15-16-17-19-25(5)30-23-32(30)28(20-14-10-2)21-27(18-11-3)31-22-29(31)24-33(7,8)26(6)12-4/h25-32H,9-13,15-19,21-24H2,1-8H3
InChIKeyXRHXRELEFHGJOH-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.84
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane?
The IUPAC name of 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane (CID 123812702) is 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane.
What is the SMILES notation for 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane?
The canonical SMILES for 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane is CCC#CC(CC(CCC)C1CC1CC(C)(C)C(C)CC)C1CC1C(C)CCCCCCC.
What is the InChIKey of 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane?
The InChIKey is XRHXRELEFHGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60/c1-9-13-15-16-17-19-25(5)30-23-32(30)28(20-14-10-2)21-27(18-11-3)31-22-29(31)24-33(7,8)26(6)12-4/h25-32H,9-13,15-19,21-24H2,1-8H3.
What are the key properties of 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane?
1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane has a molecular weight of 456.84 g/mol, XLogP of 10.55, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-but-1-ynyl-3-[2-(2,2,3-trimethylpentyl)cyclopropyl]hexyl]-2-nonan-2-ylcyclopropane is sourced from PubChem (CID 123812702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).