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

C42H66 — CID 140700532

IUPAC12-[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
SMILESCC1CC(C(C)(C)C)CC1C(C)(C)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C42H66/c1-25-19-26(37(2,3)4)20-31(25)42(13,14)36-29-23-34-32(38(5,6)15-17-40(34,9)10)21-27(29)28-22-33-35(24-30(28)36)41(11,12)18-16-39(33,7)8/h21-31,36H,15-20H2,1-14H3
InChIKeyUOJUOHLJLFDMKC-UHFFFAOYSA-N
MW570.99 g/mol
LogP12.24
Rot. Bonds2

About 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

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 (PubChem CID 140700532) has the molecular formula C42H66 and a molecular weight of 570.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID140700532
Molecular FormulaC42H66
Molecular Weight570.99 g/mol
Exact Mass570.52
IUPAC Name12-[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
SMILESCC1CC(C(C)(C)C)CC1C(C)(C)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C42H66/c1-25-19-26(37(2,3)4)20-31(25)42(13,14)36-29-23-34-32(38(5,6)15-17-40(34,9)10)21-27(29)28-22-33-35(24-30(28)36)41(11,12)18-16-39(33,7)8/h21-31,36H,15-20H2,1-14H3
InChIKeyUOJUOHLJLFDMKC-UHFFFAOYSA-N
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

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
12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))
CID 162292724
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
3,5,5,8,8-pentamethyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[b]naphthalene
CID 149312528
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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279301
9-[2-[(3S,4R)-3-tert-butyl-4-methylcyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59916270
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
4-tert-butyl-1-fluoro-2-methylcyclopentane
CID 170179064
2-methyl-N-[(2,5,5,8,8-pentamethyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[b]naphthalen-3-yl)-diphenylsilyl]propan-2-amine
CID 140878838
5-tert-butyl-2,3-dimethylcyclohexan-1-ol
CID 58534407
12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))
CID 162298166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C(C)(C)C)CC1C(C)(C)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.
What is the InChIKey of 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?
The InChIKey is UOJUOHLJLFDMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66/c1-25-19-26(37(2,3)4)20-31(25)42(13,14)36-29-23-34-32(38(5,6)15-17-40(34,9)10)21-27(29)28-22-33-35(24-30(28)36)41(11,12)18-16-39(33,7)8/h21-31,36H,15-20H2,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 570.99 g/mol, XLogP of 12.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140700532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).