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

C17H26O2 — CID 118700299

IUPAC2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(C)=O)C[C@H]1C(=C)C
InChIInChI=1S/C17H26O2/c1-7-17(6)9-8-15(10-16(17)12(2)3)13(4)11-19-14(5)18/h7,15-16H,1-2,4,8-11H2,3,5-6H3/t15-,16+,17-/m1/s1
InChIKeyQOMJECDZTQLWAA-IXDOHACOSA-N
MW262.39 g/mol
LogP4.29
Rot. Bonds5

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

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate (PubChem CID 118700299) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
PubChem CID118700299
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(C)=O)C[C@H]1C(=C)C
InChIInChI=1S/C17H26O2/c1-7-17(6)9-8-15(10-16(17)12(2)3)13(4)11-19-14(5)18/h7,15-16H,1-2,4,8-11H2,3,5-6H3/t15-,16+,17-/m1/s1
InChIKeyQOMJECDZTQLWAA-IXDOHACOSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.29
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,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate?
The IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate (CID 118700299) is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate?
The canonical SMILES for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate is C=C[C@]1(C)CC[C@@H](C(=C)COC(C)=O)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 acetate?
The InChIKey is QOMJECDZTQLWAA-IXDOHACOSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-17(6)9-8-15(10-16(17)12(2)3)13(4)11-19-14(5)18/h7,15-16H,1-2,4,8-11H2,3,5-6H3/t15-,16+,17-/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 acetate?
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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 acetate is sourced from PubChem (CID 118700299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).