2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid

C19H32O4 — CID 100955415

IUPAC2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
SMILESCC1=C(CC[C@]2(C)CC[C@H](C(C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14?,16-,19-/m1/s1
InChIKeyBZZGKSYGAMOYCQ-JDQGPONISA-N
MW324.46 g/mol
LogP4.88
Rot. Bonds5

About 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid

2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid (PubChem CID 100955415) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
PubChem CID100955415
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
SMILESCC1=C(CC[C@]2(C)CC[C@H](C(C)C(=O)O)OO2)C(C)(C)CCC1
InChIInChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14?,16-,19-/m1/s1
InChIKeyBZZGKSYGAMOYCQ-JDQGPONISA-N
XLogP4.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid?
The IUPAC name of 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid (CID 100955415) is 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid is CC1=C(CC[C@]2(C)CC[C@H](C(C)C(=O)O)OO2)C(C)(C)CCC1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid?
The InChIKey is BZZGKSYGAMOYCQ-JDQGPONISA-N. The full InChI is InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14?,16-,19-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid?
2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 100955415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).