2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane

C41H72 — CID 123189149

IUPAC2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane
SMILESCCCCC=C(C)CC(C)C(C)CCC(C)CC(=CC1(C)CC12CC(CC)C2C)C(CC)C12C(C)C1C2C(C)CC
InChIInChI=1S/C41H72/c1-13-17-18-19-27(5)22-31(9)30(8)21-20-28(6)23-35(24-39(12)26-40(39)25-34(15-3)32(40)10)36(16-4)41-33(11)38(41)37(41)29(7)14-2/h19,24,28-34,36-38H,13-18,20-23,25-26H2,1-12H3
InChIKeyJBFTYHLNNRCLPJ-UHFFFAOYSA-N
MW565.03 g/mol
LogP12.93
Rot. Bonds18

About 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane

2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane (PubChem CID 123189149) has the molecular formula C41H72 and a molecular weight of 565.03 g/mol. Its IUPAC name is 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane.

Molecular Properties

Compound Name2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane
PubChem CID123189149
Molecular FormulaC41H72
Molecular Weight565.03 g/mol
Exact Mass564.56
IUPAC Name2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane
SMILESCCCCC=C(C)CC(C)C(C)CCC(C)CC(=CC1(C)CC12CC(CC)C2C)C(CC)C12C(C)C1C2C(C)CC
InChIInChI=1S/C41H72/c1-13-17-18-19-27(5)22-31(9)30(8)21-20-28(6)23-35(24-39(12)26-40(39)25-34(15-3)32(40)10)36(16-4)41-33(11)38(41)37(41)29(7)14-2/h19,24,28-34,36-38H,13-18,20-23,25-26H2,1-12H3
InChIKeyJBFTYHLNNRCLPJ-UHFFFAOYSA-N
XLogP12.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 512.93
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 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane with MolForge

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Related Compounds

Casbene
CID 5280437
(-)-Casbene
CID 5316105
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
Macrophomene
CID 165368626
10-Trispiro[2.0.24.0.27.13]decan-10-ylidenetrispiro[2.0.24.0.27.13]decane
CID 2751845
3,7,11,15,15-Pentamethylbicyclo(12.1.0)pentadeca-2,6,10-triene
CID 6450251
1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane
CID 166925535
2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane
CID 170418639
(1S)-1-(3-methylbut-2-enyl)-2-[2-[(1R,2R)-2-[(8E)-4,9,13,17-tetramethyloctadeca-8,16-dienyl]cyclopropyl]ethyl]cyclopropane
CID 166593951
(1S,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 92000050
1,2,3,4,5,6,7,8-Octacyclopropyltricyclo[4.2.0.02,5]octa-3,7-diene
CID 102588780
(1R,2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 171362172

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane?
The IUPAC name of 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane (CID 123189149) is 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane.
What is the SMILES notation for 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane?
The canonical SMILES for 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane is CCCCC=C(C)CC(C)C(C)CCC(C)CC(=CC1(C)CC12CC(CC)C2C)C(CC)C12C(C)C1C2C(C)CC.
What is the InChIKey of 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane?
The InChIKey is JBFTYHLNNRCLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72/c1-13-17-18-19-27(5)22-31(9)30(8)21-20-28(6)23-35(24-39(12)26-40(39)25-34(15-3)32(40)10)36(16-4)41-33(11)38(41)37(41)29(7)14-2/h19,24,28-34,36-38H,13-18,20-23,25-26H2,1-12H3.
What are the key properties of 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane?
2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane has a molecular weight of 565.03 g/mol, XLogP of 12.93, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-butan-2-yl-4-methyl-1-bicyclo[1.1.0]butanyl)propyl]-4,7,8,10-tetramethylpentadeca-1,10-dienyl]-5-ethyl-2,6-dimethylspiro[2.3]hexane is sourced from PubChem (CID 123189149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).