2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid

C26H38O4 — CID 44585481

IUPAC2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(CCCC/C=C/CC/C=C\c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1
InChIInChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h4-5,10,12-14,16-18,22H,6-9,11,15,19-21H2,1-3H3,(H,27,28)/b5-4+,16-12-/t22?,25-,26+/m1/s1
InChIKeyCRORVGKIBBBYNQ-UQIIOTNMSA-N
MW414.59 g/mol
LogP6.97
Rot. Bonds13

About 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid

2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid (PubChem CID 44585481) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid
PubChem CID44585481
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(CCCC/C=C/CC/C=C\c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1
InChIInChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h4-5,10,12-14,16-18,22H,6-9,11,15,19-21H2,1-3H3,(H,27,28)/b5-4+,16-12-/t22?,25-,26+/m1/s1
InChIKeyCRORVGKIBBBYNQ-UQIIOTNMSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid (CID 44585481) is 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid is CC(CCCC/C=C/CC/C=C\c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid?
The InChIKey is CRORVGKIBBBYNQ-UQIIOTNMSA-N. The full InChI is InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h4-5,10,12-14,16-18,22H,6-9,11,15,19-21H2,1-3H3,(H,27,28)/b5-4+,16-12-/t22?,25-,26+/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid?
2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid has a molecular weight of 414.59 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetic acid is sourced from PubChem (CID 44585481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).