methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate

C25H36O4 — CID 15705117

IUPACmethyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@@](C)(CC(C)CC/C=C/CC/C=C/c2ccccc2)OO1
InChIInChI=1S/C25H36O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h5,7,9,11-13,15-17,21H,6,8,10,14,18-20H2,1-4H3/b7-5+,15-11+/t21?,24-,25+/m1/s1
InChIKeyGHRPFHNYOPGKTO-LEGLXJMISA-N
MW400.56 g/mol
LogP6.28
Rot. Bonds11

About methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate

methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate (PubChem CID 15705117) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
PubChem CID15705117
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namemethyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C[C@@](C)(CC(C)CC/C=C/CC/C=C/c2ccccc2)OO1
InChIInChI=1S/C25H36O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h5,7,9,11-13,15-17,21H,6,8,10,14,18-20H2,1-4H3/b7-5+,15-11+/t21?,24-,25+/m1/s1
InChIKeyGHRPFHNYOPGKTO-LEGLXJMISA-N
XLogP6.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate (CID 15705117) is methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate is COC(=O)C[C@@]1(C)C[C@@](C)(CC(C)CC/C=C/CC/C=C/c2ccccc2)OO1.
What is the InChIKey of methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate?
The InChIKey is GHRPFHNYOPGKTO-LEGLXJMISA-N. The full InChI is InChI=1S/C25H36O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h5,7,9,11-13,15-17,21H,6,8,10,14,18-20H2,1-4H3/b7-5+,15-11+/t21?,24-,25+/m1/s1.
What are the key properties of methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate?
methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate has a molecular weight of 400.56 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate is sourced from PubChem (CID 15705117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).