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

C18H28O2 — CID 86581167

IUPAC2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CC
InChIInChI=1S/C18H28O2/c1-7-17(19)20-12-14(5)16-11-15(13(3)4)9-10-18(16,6)8-2/h8,15-16H,2-3,5,7,9-12H2,1,4,6H3/t15-,16+,18-/m1/s1
InChIKeyBXRRUYMXCDFIOU-SOLBZPMBSA-N
MW276.42 g/mol
LogP4.68
Rot. Bonds6

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

2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate (PubChem CID 86581167) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate
PubChem CID86581167
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CC
InChIInChI=1S/C18H28O2/c1-7-17(19)20-12-14(5)16-11-15(13(3)4)9-10-18(16,6)8-2/h8,15-16H,2-3,5,7,9-12H2,1,4,6H3/t15-,16+,18-/m1/s1
InChIKeyBXRRUYMXCDFIOU-SOLBZPMBSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.68
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 propanoate?
The IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate (CID 86581167) is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate.
What is the SMILES notation for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate?
The canonical SMILES for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate is C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CC.
What is the InChIKey of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate?
The InChIKey is BXRRUYMXCDFIOU-SOLBZPMBSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-17(19)20-12-14(5)16-11-15(13(3)4)9-10-18(16,6)8-2/h8,15-16H,2-3,5,7,9-12H2,1,4,6H3/t15-,16+,18-/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 propanoate?
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl propanoate has a molecular weight of 276.42 g/mol, XLogP of 4.68, 6 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 propanoate is sourced from PubChem (CID 86581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).