12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane

C40H64 — CID 162278750

IUPAC12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3CC1CCCC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C35H52.C5H12/c1-32(2)13-15-34(5,6)30-20-26-24(18-28(30)32)23(17-22-11-9-10-12-22)25-19-29-31(21-27(25)26)35(7,8)16-14-33(29,3)4;1-5(2,3)4/h18-27H,9-17H2,1-8H3;1-4H3
InChIKeyLYHCYPJJMFXBID-UHFFFAOYSA-N
MW544.95 g/mol
LogP12.14
Rot. Bonds2

About 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane

12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane (PubChem CID 162278750) has the molecular formula C40H64 and a molecular weight of 544.95 g/mol. Its IUPAC name is 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane.

Molecular Properties

Compound Name12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane
PubChem CID162278750
Molecular FormulaC40H64
Molecular Weight544.95 g/mol
Exact Mass544.50
IUPAC Name12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3CC1CCCC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C35H52.C5H12/c1-32(2)13-15-34(5,6)30-20-26-24(18-28(30)32)23(17-22-11-9-10-12-22)25-19-29-31(21-27(25)26)35(7,8)16-14-33(29,3)4;1-5(2,3)4/h18-27H,9-17H2,1-8H3;1-4H3
InChIKeyLYHCYPJJMFXBID-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane with MolForge

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Related Compounds

12-[2-(4-tert-butyl-2-methylcyclopentyl)propan-2-yl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
CID 140700532
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene
CID 59661335
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+)
CID 162284808
(4R)-5-(cyclopentylmethyl)bicyclo[2.1.1]hexane
CID 158852115
cyclopentadecylmethylcyclopentadecane
CID 91804599
12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine
CID 162284811
1,1-dimethyl-4-propylcyclotridecane
CID 123608299
2,4,4-trimethylpentan-2-ylcyclopentane
CID 90828490
1-(cyclohexylmethyl)-4-(4-cyclopropylbutyl)cyclohexane
CID 168781110
[4-(cyclopentylmethyl)cyclohexyl]methylcycloheptane
CID 140856779
5-(cyclobutylmethyl)-2,2-dimethyl-1,3-dioxane
CID 170618817
2-methylsulfanylethylcyclohexane
CID 14024904

Frequently Asked Questions

What is the IUPAC name of 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane?
The IUPAC name of 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane (CID 162278750) is 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane.
What is the SMILES notation for 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane?
The canonical SMILES for 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane is CC(C)(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3CC1CCCC1)C(C)(C)CCC2(C)C.
What is the InChIKey of 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane?
The InChIKey is LYHCYPJJMFXBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52.C5H12/c1-32(2)13-15-34(5,6)30-20-26-24(18-28(30)32)23(17-22-11-9-10-12-22)25-19-29-31(21-27(25)26)35(7,8)16-14-33(29,3)4;1-5(2,3)4/h18-27H,9-17H2,1-8H3;1-4H3.
What are the key properties of 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane?
12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane has a molecular weight of 544.95 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclopentylmethyl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,2-dimethylpropane is sourced from PubChem (CID 162278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).