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

C17H28O2 — CID 12978153

IUPAC2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@H]1C(=C)C
InChIInChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1
InChIKeyWIOCBQJVVCZHFB-HLLBOEOZSA-N
MW264.41 g/mol
LogP4.51
Rot. Bonds4

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

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate (PubChem CID 12978153) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate
PubChem CID12978153
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@H]1C(=C)C
InChIInChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1
InChIKeyWIOCBQJVVCZHFB-HLLBOEOZSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.51
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]propan-2-yl acetate?
The IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate (CID 12978153) is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate is C=C[C@]1(C)CC[C@@H](C(C)(C)OC(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]propan-2-yl acetate?
The InChIKey is WIOCBQJVVCZHFB-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate?
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate has a molecular weight of 264.41 g/mol, XLogP of 4.51, 4 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]propan-2-yl acetate is sourced from PubChem (CID 12978153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).