1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene

C24H36 — CID 59860922

IUPAC1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene
SMILESC/C=C(C)/C=C/[C@@H]1C[C@]1(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36/c1-10-17(2)11-12-18-16-24(18,9)21-14-19(22(3,4)5)13-20(15-21)23(6,7)8/h10-15,18H,16H2,1-9H3/b12-11+,17-10+/t18-,24+/m1/s1
InChIKeyXBVHIWKCWJMPQT-IZDHJPQUSA-N
MW324.55 g/mol
LogP7.08
Rot. Bonds3

About 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene

1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene (PubChem CID 59860922) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene
PubChem CID59860922
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene
SMILESC/C=C(C)/C=C/[C@@H]1C[C@]1(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36/c1-10-17(2)11-12-18-16-24(18,9)21-14-19(22(3,4)5)13-20(15-21)23(6,7)8/h10-15,18H,16H2,1-9H3/b12-11+,17-10+/t18-,24+/m1/s1
InChIKeyXBVHIWKCWJMPQT-IZDHJPQUSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cumene
CID 7406
Tert-Butylbenzene
CID 7366
1,2,3-Trimethylbenzene
CID 10686
4-tert-Butyltoluene
CID 7390
1,3-Diethylbenzene
CID 8864
M-Cymene
CID 10812
3-Ethyltoluene
CID 12100
1,3-Diisopropylbenzene
CID 7450
Sec-Butylbenzene
CID 8680
Bis(1-methylethyl)benzene
CID 11345
Curcumene
CID 92139
Pentadecylbenzene
CID 16476

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene (CID 59860922) is 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene is C/C=C(C)/C=C/[C@@H]1C[C@]1(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene?
The InChIKey is XBVHIWKCWJMPQT-IZDHJPQUSA-N. The full InChI is InChI=1S/C24H36/c1-10-17(2)11-12-18-16-24(18,9)21-14-19(22(3,4)5)13-20(15-21)23(6,7)8/h10-15,18H,16H2,1-9H3/b12-11+,17-10+/t18-,24+/m1/s1.
What are the key properties of 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene?
1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene has a molecular weight of 324.55 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene is sourced from PubChem (CID 59860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).