2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate

C23H30O3 — CID 118707503

IUPAC2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccc(OC)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C23H30O3/c1-7-23(5)13-12-19(14-21(23)16(2)3)17(4)15-26-22(24)18-8-10-20(25-6)11-9-18/h7-11,19,21H,1-2,4,12-15H2,3,5-6H3/t19-,21+,23-/m1/s1
InChIKeyRVKJKRIJCWTNGK-UNWVZKJWSA-N
MW354.49 g/mol
LogP5.59
Rot. Bonds7

About 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate (PubChem CID 118707503) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate
PubChem CID118707503
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccc(OC)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C23H30O3/c1-7-23(5)13-12-19(14-21(23)16(2)3)17(4)15-26-22(24)18-8-10-20(25-6)11-9-18/h7-11,19,21H,1-2,4,12-15H2,3,5-6H3/t19-,21+,23-/m1/s1
InChIKeyRVKJKRIJCWTNGK-UNWVZKJWSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate?
The IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate (CID 118707503) is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate.
What is the SMILES notation for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate?
The canonical SMILES for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate is C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccc(OC)cc2)C[C@H]1C(=C)C.
What is the InChIKey of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate?
The InChIKey is RVKJKRIJCWTNGK-UNWVZKJWSA-N. The full InChI is InChI=1S/C23H30O3/c1-7-23(5)13-12-19(14-21(23)16(2)3)17(4)15-26-22(24)18-8-10-20(25-6)11-9-18/h7-11,19,21H,1-2,4,12-15H2,3,5-6H3/t19-,21+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate?
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate has a molecular weight of 354.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-methoxybenzoate is sourced from PubChem (CID 118707503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).