1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane

C34H52 — CID 20671415

IUPAC1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
SMILESCC#CC#CC(C)(C)CC(C)(C)C#CC#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C34H52/c1-15-16-17-20-30(5,6)25-31(7,8)21-18-19-22-32(9,10)26-34(13,14)28-23-27(28)33(11,12)24-29(2,3)4/h27-28H,23-26H2,1-14H3
InChIKeyBKNAHANSJCSSAP-UHFFFAOYSA-N
MW460.79 g/mol
LogP9.00
Rot. Bonds7

About 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane

1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane (PubChem CID 20671415) has the molecular formula C34H52 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane.

Molecular Properties

Compound Name1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
PubChem CID20671415
Molecular FormulaC34H52
Molecular Weight460.79 g/mol
Exact Mass460.41
IUPAC Name1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
SMILESCC#CC#CC(C)(C)CC(C)(C)C#CC#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C34H52/c1-15-16-17-20-30(5,6)25-31(7,8)21-18-19-22-32(9,10)26-34(13,14)28-23-27(28)33(11,12)24-29(2,3)4/h27-28H,23-26H2,1-14H3
InChIKeyBKNAHANSJCSSAP-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane with MolForge

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Related Compounds

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CID 550133
2-Methyl-2-[1-(2-methylbutyl)cyclo-propyl]heptane
CID 12169773
2,4-Dimethyl-2-(1-pentylcyclopropyl)hexane
CID 12169775
8-Hex-3-ynyl-7-hex-4-ynyl-7-prop-2-ynyltetradeca-1,10-diyne
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1-(2-Methylbutan-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
CID 20671408
1-(2,4,4,7,7,9,9-Heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
CID 20671413
2-Hexylspiro[2.10]tridecane
CID 20720601
1-(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67-Hexahexacontamethyloctahexacontan-2-yl)-2-(1-propan-2-ylcyclopropyl)cyclopropane
CID 21338514
(4-Butan-2-yl-2,5-dimethylnonan-4-yl)cyclopropane
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CID 53901221

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The IUPAC name of 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane (CID 20671415) is 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane.
What is the SMILES notation for 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The canonical SMILES for 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane is CC#CC#CC(C)(C)CC(C)(C)C#CC#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The InChIKey is BKNAHANSJCSSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52/c1-15-16-17-20-30(5,6)25-31(7,8)21-18-19-22-32(9,10)26-34(13,14)28-23-27(28)33(11,12)24-29(2,3)4/h27-28H,23-26H2,1-14H3.
What are the key properties of 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane has a molecular weight of 460.79 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4,9,9,11,11-heptamethylhexadeca-5,7,12,14-tetrayn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane is sourced from PubChem (CID 20671415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).