2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate

C19H30O2 — CID 86581447

IUPAC2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CCC
InChIInChI=1S/C19H30O2/c1-7-9-18(20)21-13-15(5)17-12-16(14(3)4)10-11-19(17,6)8-2/h8,16-17H,2-3,5,7,9-13H2,1,4,6H3/t16-,17+,19-/m1/s1
InChIKeyRODOJIMTHDRGJU-ZIFCJYIRSA-N
MW290.45 g/mol
LogP5.07
Rot. Bonds7

About 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate

2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate (PubChem CID 86581447) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate
PubChem CID86581447
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CCC
InChIInChI=1S/C19H30O2/c1-7-9-18(20)21-13-15(5)17-12-16(14(3)4)10-11-19(17,6)8-2/h8,16-17H,2-3,5,7,9-13H2,1,4,6H3/t16-,17+,19-/m1/s1
InChIKeyRODOJIMTHDRGJU-ZIFCJYIRSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate?
The IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate (CID 86581447) is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate.
What is the SMILES notation for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate?
The canonical SMILES for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate is C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CCC.
What is the InChIKey of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate?
The InChIKey is RODOJIMTHDRGJU-ZIFCJYIRSA-N. The full InChI is InChI=1S/C19H30O2/c1-7-9-18(20)21-13-15(5)17-12-16(14(3)4)10-11-19(17,6)8-2/h8,16-17H,2-3,5,7,9-13H2,1,4,6H3/t16-,17+,19-/m1/s1.
What are the key properties of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate?
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate has a molecular weight of 290.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl butanoate is sourced from PubChem (CID 86581447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).