1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene

C24H36 — CID 158715373

IUPAC1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(CCC)cc1C(C)(C)C
InChIInChI=1S/C24H36/c1-9-10-19-14-18(5)23(22(15-19)24(6,7)8)21-13-17(4)11-12-20(21)16(2)3/h13-15,20-21H,2,9-12H2,1,3-8H3/t20-,21+/m0/s1
InChIKeyKVTATNLSJHCNPM-LEWJYISDSA-N
MW324.55 g/mol
LogP7.26
Rot. Bonds4

About 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene

1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene (PubChem CID 158715373) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene
PubChem CID158715373
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(CCC)cc1C(C)(C)C
InChIInChI=1S/C24H36/c1-9-10-19-14-18(5)23(22(15-19)24(6,7)8)21-13-17(4)11-12-20(21)16(2)3/h13-15,20-21H,2,9-12H2,1,3-8H3/t20-,21+/m0/s1
InChIKeyKVTATNLSJHCNPM-LEWJYISDSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene?
The IUPAC name of 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene (CID 158715373) is 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene.
What is the SMILES notation for 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene?
The canonical SMILES for 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(CCC)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene?
The InChIKey is KVTATNLSJHCNPM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H36/c1-9-10-19-14-18(5)23(22(15-19)24(6,7)8)21-13-17(4)11-12-20(21)16(2)3/h13-15,20-21H,2,9-12H2,1,3-8H3/t20-,21+/m0/s1.
What are the key properties of 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene?
1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene has a molecular weight of 324.55 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene is sourced from PubChem (CID 158715373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).