2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid

C27H44O4 — CID 10342789

IUPAC2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid
SMILESCC(CCCCCCCCc1ccccc1)CC(C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1
InChIInChI=1S/C27H44O4/c1-22(14-10-7-5-6-8-11-15-24-16-12-9-13-17-24)18-23(2)19-26(3)21-27(4,31-30-26)20-25(28)29/h9,12-13,16-17,22-23H,5-8,10-11,14-15,18-21H2,1-4H3,(H,28,29)/t22?,23?,26-,27+/m1/s1
InChIKeyBXUWJKHPMWARGU-FADGCRCDSA-N
MW432.65 g/mol
LogP7.36
Rot. Bonds15

About 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid

2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid (PubChem CID 10342789) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid
PubChem CID10342789
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid
SMILESCC(CCCCCCCCc1ccccc1)CC(C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1
InChIInChI=1S/C27H44O4/c1-22(14-10-7-5-6-8-11-15-24-16-12-9-13-17-24)18-23(2)19-26(3)21-27(4,31-30-26)20-25(28)29/h9,12-13,16-17,22-23H,5-8,10-11,14-15,18-21H2,1-4H3,(H,28,29)/t22?,23?,26-,27+/m1/s1
InChIKeyBXUWJKHPMWARGU-FADGCRCDSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid (CID 10342789) is 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid is CC(CCCCCCCCc1ccccc1)CC(C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1.
What is the InChIKey of 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid?
The InChIKey is BXUWJKHPMWARGU-FADGCRCDSA-N. The full InChI is InChI=1S/C27H44O4/c1-22(14-10-7-5-6-8-11-15-24-16-12-9-13-17-24)18-23(2)19-26(3)21-27(4,31-30-26)20-25(28)29/h9,12-13,16-17,22-23H,5-8,10-11,14-15,18-21H2,1-4H3,(H,28,29)/t22?,23?,26-,27+/m1/s1.
What are the key properties of 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid?
2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid has a molecular weight of 432.65 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid is sourced from PubChem (CID 10342789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).