methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate

C30H41O4- — CID 166056724

IUPACmethyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate
SMILES[CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC
InChIInChI=1S/C30H41O4/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3/q-1
InChIKeyDBTIGEZALZKSQD-UHFFFAOYSA-N
MW465.65 g/mol
LogP6.86
Rot. Bonds11

About methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate

methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate (PubChem CID 166056724) has the molecular formula C30H41O4- and a molecular weight of 465.65 g/mol. Its IUPAC name is methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate.

Molecular Properties

Compound Namemethyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate
PubChem CID166056724
Molecular FormulaC30H41O4-
Molecular Weight465.65 g/mol
Exact Mass465.30
IUPAC Namemethyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate
SMILES[CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC
InChIInChI=1S/C30H41O4/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3/q-1
InChIKeyDBTIGEZALZKSQD-UHFFFAOYSA-N
XLogP6.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;sodium;chloroform;deuterio(fluoro)methane;methyl 4-[3-(bromomethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 4-[3-(hydroxymethyl)phenyl]-2,6-dimethyl-4-phenyloctanoate;methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate;methyl 2-methylprop-2-enoate;2-[[3-(1-phenylethenyl)phenyl]methoxy]oxane;azide
CID 167610879
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
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methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[(3-nitrophenyl)methoxy]oxane
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2-[[3-[[2-[[2-[(2-benzylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
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bicyclo[2.2.1]hepta-1,3,5-triene;2-[(3-methylphenyl)methoxy]oxane
CID 174264663
6-(oxan-2-yloxymethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 134575760
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719

Frequently Asked Questions

What is the IUPAC name of methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate?
The IUPAC name of methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate (CID 166056724) is methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate.
What is the SMILES notation for methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate?
The canonical SMILES for methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate is [CH2-]C(C)(CC(CC(C)CC)(c1ccccc1)c1cccc(COC2CCCCO2)c1)C(=O)OC.
What is the InChIKey of methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate?
The InChIKey is DBTIGEZALZKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41O4/c1-6-23(2)20-30(25-14-8-7-9-15-25,22-29(3,4)28(31)32-5)26-16-12-13-24(19-26)21-34-27-17-10-11-18-33-27/h7-9,12-16,19,23,27H,3,6,10-11,17-18,20-22H2,1-2,4-5H3/q-1.
What are the key properties of methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate?
methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate has a molecular weight of 465.65 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate is sourced from PubChem (CID 166056724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).