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

C24H34O4 — CID 23427105

IUPAC2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(CC/C=C/CC/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24-/m1/s1
InChIKeyLTMUKXRJUSZQFQ-IQOZGBNLSA-N
MW386.53 g/mol
LogP6.19
Rot. Bonds11

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

2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid (PubChem CID 23427105) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid
PubChem CID23427105
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid
SMILESCC(CC/C=C/CC/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1
InChIInChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24-/m1/s1
InChIKeyLTMUKXRJUSZQFQ-IQOZGBNLSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.19
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-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid (CID 23427105) is 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid is CC(CC/C=C/CC/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid?
The InChIKey is LTMUKXRJUSZQFQ-IQOZGBNLSA-N. The full InChI is InChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24-/m1/s1.
What are the key properties of 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid?
2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid has a molecular weight of 386.53 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid is sourced from PubChem (CID 23427105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).