1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane

C30H52 — CID 20671413

IUPAC1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
SMILESCC#CC(C)(C)CC(C)(C)C#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H52/c1-15-16-26(5,6)21-27(7,8)17-18-28(9,10)22-30(13,14)24-19-23(24)29(11,12)20-25(2,3)4/h23-24H,19-22H2,1-14H3
InChIKeyFVXJUMBGUIOZMR-UHFFFAOYSA-N
MW412.75 g/mol
LogP9.00
Rot. Bonds7

About 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane

1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane (PubChem CID 20671413) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane.

Molecular Properties

Compound Name1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
PubChem CID20671413
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
SMILESCC#CC(C)(C)CC(C)(C)C#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H52/c1-15-16-26(5,6)21-27(7,8)17-18-28(9,10)22-30(13,14)24-19-23(24)29(11,12)20-25(2,3)4/h23-24H,19-22H2,1-14H3
InChIKeyFVXJUMBGUIOZMR-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 39067
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CID 39068
1-(1,2-Dimethylpropyl)-1-methyl-2-nonylcyclopropane
CID 550133
2-Methyl-2-[1-(2-methylbutyl)cyclo-propyl]heptane
CID 12169773
2,4-Dimethyl-2-(1-pentylcyclopropyl)hexane
CID 12169775
14,14-Dimethyl-9-tricosyne
CID 15730858
1,1'-(3,4-Dimethylhexa-1,5-diyne-3,4-diyl)dicyclopropane
CID 71396029
1-Hexyl-1-hex-1-ynylcyclopropane
CID 132524992
8-Hex-3-ynyl-7-hex-4-ynyl-7-prop-2-ynyltetradeca-1,10-diyne
CID 17980427
1-(2-Methylbutan-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane
CID 20671408
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The IUPAC name of 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane (CID 20671413) is 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane.
What is the SMILES notation for 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The canonical SMILES for 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane is CC#CC(C)(C)CC(C)(C)C#CC(C)(C)CC(C)(C)C1CC1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
The InChIKey is FVXJUMBGUIOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52/c1-15-16-26(5,6)21-27(7,8)17-18-28(9,10)22-30(13,14)24-19-23(24)29(11,12)20-25(2,3)4/h23-24H,19-22H2,1-14H3.
What are the key properties of 1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane?
1-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane has a molecular weight of 412.75 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-(2,4,4,7,7,9,9-heptamethyldodeca-5,10-diyn-2-yl)-2-(2,4,4-trimethylpentan-2-yl)cyclopropane is sourced from PubChem (CID 20671413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).