styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C22H30O2 — CID 69426135

IUPACstyrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=Cc1ccccc1
InChIInChI=1S/C14H22O2.C8H8/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-8-6-4-3-5-7-8/h10-11H,1,6-8H2,2-5H3;2-7H,1H2/t10-,11-,14+;/m0./s1
InChIKeyUEMBLTWULNNCPL-ZVACWDIYSA-N
MW326.48 g/mol
LogP5.65
Rot. Bonds3

About styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 69426135) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namestyrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID69426135
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Namestyrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=Cc1ccccc1
InChIInChI=1S/C14H22O2.C8H8/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-8-6-4-3-5-7-8/h10-11H,1,6-8H2,2-5H3;2-7H,1H2/t10-,11-,14+;/m0./s1
InChIKeyUEMBLTWULNNCPL-ZVACWDIYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 69426135) is styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.C=Cc1ccccc1.
What is the InChIKey of styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is UEMBLTWULNNCPL-ZVACWDIYSA-N. The full InChI is InChI=1S/C14H22O2.C8H8/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-2-8-6-4-3-5-7-8/h10-11H,1,6-8H2,2-5H3;2-7H,1H2/t10-,11-,14+;/m0./s1.
What are the key properties of styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 326.48 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for styrene;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 69426135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).