[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate

C14H20O2 — CID 118478440

IUPAC[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@H](C(=C)C)CC=C1C
InChIInChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)13(8-12)16-14(15)10(3)4/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13+/m0/s1
InChIKeyJGLYCHGXHHHPGJ-QWHCGFSZSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds3

About [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate

[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate (PubChem CID 118478440) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
PubChem CID118478440
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@H](C(=C)C)CC=C1C
InChIInChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)13(8-12)16-14(15)10(3)4/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13+/m0/s1
InChIKeyJGLYCHGXHHHPGJ-QWHCGFSZSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate (CID 118478440) is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C[C@@H](C(=C)C)CC=C1C.
What is the InChIKey of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate?
The InChIKey is JGLYCHGXHHHPGJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)13(8-12)16-14(15)10(3)4/h6,12-13H,1,3,7-8H2,2,4-5H3/t12-,13+/m0/s1.
What are the key properties of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate?
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118478440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).