8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane

C80H150 — CID 91075581

IUPAC8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane
SMILESC=CC(C)C(CC)CC1CC1(C)CC1CCCC2C(CCCCCC(CC)C(CCCC(C)CCC)C(CC)C(C)C)C2CC(C)CCCC2CC(C(C)CCC1(CCC)C1CCC1C(C)(C)C(C)C(C)C(C)(C)CC)C2CCC
InChIInChI=1S/C80H150/c1-22-36-57(11)38-34-44-70(68(28-7)56(9)10)63(26-5)40-31-30-32-43-71-72-45-35-42-66(54-79(21)55-67(79)52-64(27-6)59(13)25-4)80(49-24-3,76-47-46-75(76)78(19,20)62(16)61(15)77(17,18)29-8)50-48-60(14)73-53-65(69(73)37-23-2)41-33-39-58(12)51-74(71)72/h25,56-76H,4,22-24,26-55H2,1-3,5-21H3
InChIKeyVBONKUWUISHJHB-UHFFFAOYSA-N
MW1112.08 g/mol
LogP26.40
Rot. Bonds34

About 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane

8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane (PubChem CID 91075581) has the molecular formula C80H150 and a molecular weight of 1112.08 g/mol. Its IUPAC name is 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane.

Molecular Properties

Compound Name8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane
PubChem CID91075581
Molecular FormulaC80H150
Molecular Weight1112.08 g/mol
Exact Mass1111.17
IUPAC Name8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane
SMILESC=CC(C)C(CC)CC1CC1(C)CC1CCCC2C(CCCCCC(CC)C(CCCC(C)CCC)C(CC)C(C)C)C2CC(C)CCCC2CC(C(C)CCC1(CCC)C1CCC1C(C)(C)C(C)C(C)C(C)(C)CC)C2CCC
InChIInChI=1S/C80H150/c1-22-36-57(11)38-34-44-70(68(28-7)56(9)10)63(26-5)40-31-30-32-43-71-72-45-35-42-66(54-79(21)55-67(79)52-64(27-6)59(13)25-4)80(49-24-3,76-47-46-75(76)78(19,20)62(16)61(15)77(17,18)29-8)50-48-60(14)73-53-65(69(73)37-23-2)41-33-39-58(12)51-74(71)72/h25,56-76H,4,22-24,26-55H2,1-3,5-21H3
InChIKeyVBONKUWUISHJHB-UHFFFAOYSA-N
XLogP26.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.08
LogP ≤ 526.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane with MolForge

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Related Compounds

4-[3,4-Dimethyl-3-(1-methylcyclopropyl)pentyl]-8-[[2-ethyl-1-(6-methyloct-7-en-2-yl)cyclobutyl]methyl]-1,3,9-trimethyltricyclo[7.1.0.02,4]decane
CID 90758965
1-But-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
CID 90786500
1-Ethyl-4-(3-ethyl-3-methylpent-4-en-2-yl)-2,3-dimethyl-2-propan-2-ylbicyclo[1.1.0]butane
CID 90871748
1-[[2-[[2-(2,3-Dimethylbutyl)cyclopropyl]methyl]-2-methylcyclopropyl]methyl]-2-(2-methylpent-3-enyl)cyclobutane
CID 90929042
1,2-Dimethyl-2-propan-2-yl-4-prop-2-enylbicyclo[1.1.0]butane
CID 91019597
2,2-Dimethyl-1-(2-methylpropyl)-4-oct-1-en-2-ylbicyclo[1.1.0]butane
CID 91125535
5-(2-Ethylpent-4-enyl)-5-(2-propylcyclobutyl)bicyclo[2.1.0]pentane
CID 91174864
1'-(13-Butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]
CID 91216386
1,5-Dimethyl-6-(2-methylprop-2-enyl)-2-[1-[2-[3-(2-pentan-2-ylcyclopropyl)butan-2-yl]cyclopropyl]ethyl]spiro[2.3]hexane
CID 91246238
2-(4,4-Dimethylpent-1-en-2-yl)-4-(3-methyl-2-propylpentyl)bicyclo[1.1.0]butane
CID 91369955
1,2-Dimethyl-1-[2-(2-prop-2-enyl-2-propylcyclopropyl)ethyl]cyclopropane
CID 91377563
1-(3-Cycloprop-2-en-1-ylbutyl)-1-(3,4-dimethylhexyl)-2-ethylcyclopropane
CID 123138146

Frequently Asked Questions

What is the IUPAC name of 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane?
The IUPAC name of 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane (CID 91075581) is 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane.
What is the SMILES notation for 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane?
The canonical SMILES for 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane is C=CC(C)C(CC)CC1CC1(C)CC1CCCC2C(CCCCCC(CC)C(CCCC(C)CCC)C(CC)C(C)C)C2CC(C)CCCC2CC(C(C)CCC1(CCC)C1CCC1C(C)(C)C(C)C(C)C(C)(C)CC)C2CCC.
What is the InChIKey of 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane?
The InChIKey is VBONKUWUISHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H150/c1-22-36-57(11)38-34-44-70(68(28-7)56(9)10)63(26-5)40-31-30-32-43-71-72-45-35-42-66(54-79(21)55-67(79)52-64(27-6)59(13)25-4)80(49-24-3,76-47-46-75(76)78(19,20)62(16)61(15)77(17,18)29-8)50-48-60(14)73-53-65(69(73)37-23-2)41-33-39-58(12)51-74(71)72/h25,56-76H,4,22-24,26-55H2,1-3,5-21H3.
What are the key properties of 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane?
8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane has a molecular weight of 1112.08 g/mol, XLogP of 26.40, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-ethyl-11-methyl-7-(2-methylpentan-3-yl)tetradecyl]-13-[[2-(2-ethyl-3-methylpent-4-enyl)-1-methylcyclopropyl]methyl]-5,17-dimethyl-14-[2-(2,3,4,5,5-pentamethylheptan-2-yl)cyclobutyl]-14,19-dipropyltricyclo[16.1.1.07,9]icosane is sourced from PubChem (CID 91075581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).