2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate

C22H27ClO2 — CID 86581309

IUPAC2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClO2/c1-6-22(5)12-11-18(15(2)3)13-20(22)16(4)14-25-21(24)17-7-9-19(23)10-8-17/h6-10,18,20H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/m1/s1
InChIKeySBQXGRMJFZXIMQ-KAGYGMCKSA-N
MW358.91 g/mol
LogP6.24
Rot. Bonds6

About 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate

2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate (PubChem CID 86581309) has the molecular formula C22H27ClO2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
PubChem CID86581309
Molecular FormulaC22H27ClO2
Molecular Weight358.91 g/mol
Exact Mass358.17
IUPAC Name2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClO2/c1-6-22(5)12-11-18(15(2)3)13-20(22)16(4)14-25-21(24)17-7-9-19(23)10-8-17/h6-10,18,20H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/m1/s1
InChIKeySBQXGRMJFZXIMQ-KAGYGMCKSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 56.24
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 4-chlorobenzoate?
The IUPAC name of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate (CID 86581309) is 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate.
What is the SMILES notation for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate?
The canonical SMILES for 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate is C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate?
The InChIKey is SBQXGRMJFZXIMQ-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H27ClO2/c1-6-22(5)12-11-18(15(2)3)13-20(22)16(4)14-25-21(24)17-7-9-19(23)10-8-17/h6-10,18,20H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/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 4-chlorobenzoate?
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate has a molecular weight of 358.91 g/mol, XLogP of 6.24, 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 4-chlorobenzoate is sourced from PubChem (CID 86581309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).