[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate

C22H28O3 — CID 162835218

IUPAC[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate
SMILESC=C1C=CC(C)(C)[C@H](OC(=O)c2ccc(O)cc2)CCC(C)=CCC1
InChIInChI=1S/C22H28O3/c1-16-6-5-7-17(2)14-15-22(3,4)20(13-8-16)25-21(24)18-9-11-19(23)12-10-18/h6,9-12,14-15,20,23H,2,5,7-8,13H2,1,3-4H3/t20-/m1/s1
InChIKeyKRXQZBVXWPNPBU-HXUWFJFHSA-N
MW340.46 g/mol
LogP5.58
Rot. Bonds2

About [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate

[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate (PubChem CID 162835218) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate
PubChem CID162835218
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate
SMILESC=C1C=CC(C)(C)[C@H](OC(=O)c2ccc(O)cc2)CCC(C)=CCC1
InChIInChI=1S/C22H28O3/c1-16-6-5-7-17(2)14-15-22(3,4)20(13-8-16)25-21(24)18-9-11-19(23)12-10-18/h6,9-12,14-15,20,23H,2,5,7-8,13H2,1,3-4H3/t20-/m1/s1
InChIKeyKRXQZBVXWPNPBU-HXUWFJFHSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate?
The IUPAC name of [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate (CID 162835218) is [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate?
The canonical SMILES for [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate is C=C1C=CC(C)(C)[C@H](OC(=O)c2ccc(O)cc2)CCC(C)=CCC1.
What is the InChIKey of [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate?
The InChIKey is KRXQZBVXWPNPBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28O3/c1-16-6-5-7-17(2)14-15-22(3,4)20(13-8-16)25-21(24)18-9-11-19(23)12-10-18/h6,9-12,14-15,20,23H,2,5,7-8,13H2,1,3-4H3/t20-/m1/s1.
What are the key properties of [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate?
[(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate has a molecular weight of 340.46 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,9-trimethyl-5-methylidenecycloundeca-3,8-dien-1-yl] 4-hydroxybenzoate is sourced from PubChem (CID 162835218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).