methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

C32H50O4 — CID 53364453

IUPACmethyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C
InChIInChI=1S/C32H50O4/c1-22(2)13-12-14-25(7)15-16-27-21-32(30(34)35-11,19-17-23(3)4)29(36-20-18-24(5)6)28(26(8)33)31(27,9)10/h13,15,17-18,27H,12,14,16,19-21H2,1-11H3/b25-15+/t27-,32+/m1/s1
InChIKeyXUGQFWKKIGPVOY-SSIHZWSYSA-N
MW498.75 g/mol
LogP8.46
Rot. Bonds12

About methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate

methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (PubChem CID 53364453) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
PubChem CID53364453
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Namemethyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C
InChIInChI=1S/C32H50O4/c1-22(2)13-12-14-25(7)15-16-27-21-32(30(34)35-11,19-17-23(3)4)29(36-20-18-24(5)6)28(26(8)33)31(27,9)10/h13,15,17-18,27H,12,14,16,19-21H2,1-11H3/b25-15+/t27-,32+/m1/s1
InChIKeyXUGQFWKKIGPVOY-SSIHZWSYSA-N
XLogP8.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate (CID 53364453) is methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)C(C)(C)C(C(C)=O)=C1OCC=C(C)C.
What is the InChIKey of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is XUGQFWKKIGPVOY-SSIHZWSYSA-N. The full InChI is InChI=1S/C32H50O4/c1-22(2)13-12-14-25(7)15-16-27-21-32(30(34)35-11,19-17-23(3)4)29(36-20-18-24(5)6)28(26(8)33)31(27,9)10/h13,15,17-18,27H,12,14,16,19-21H2,1-11H3/b25-15+/t27-,32+/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate?
methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 498.75 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4-dimethyl-2-(3-methylbut-2-enoxy)-1-(3-methylbut-2-enyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 53364453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).