(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid

C13H20O4 — CID 102220969

IUPAC(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
SMILESC=CC[C@@H](C)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C13H20O4/c1-5-6-9(2)7-8-10-11(12(14)15)17-13(3,4)16-10/h5,7-11H,1,6H2,2-4H3,(H,14,15)/b8-7+/t9-,10-,11-/m1/s1
InChIKeyYATBCOCCZZLEQU-QMVIJHPZSA-N
MW240.30 g/mol
LogP2.36
Rot. Bonds5

About (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid

(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid (PubChem CID 102220969) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
PubChem CID102220969
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
SMILESC=CC[C@@H](C)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C13H20O4/c1-5-6-9(2)7-8-10-11(12(14)15)17-13(3,4)16-10/h5,7-11H,1,6H2,2-4H3,(H,14,15)/b8-7+/t9-,10-,11-/m1/s1
InChIKeyYATBCOCCZZLEQU-QMVIJHPZSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3As,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-carboxylic acid
CID 10607916
methyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 15892946
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957604
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 134896225
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
CID 139050920
ethyl (S,z)-3-hydroxy-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 154585836
methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228156
methyl (4R,5S)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228277
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 11043441
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11401027

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid (CID 102220969) is (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid is C=CC[C@@H](C)/C=C/[C@H]1OC(C)(C)O[C@H]1C(=O)O.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid?
The InChIKey is YATBCOCCZZLEQU-QMVIJHPZSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-6-9(2)7-8-10-11(12(14)15)17-13(3,4)16-10/h5,7-11H,1,6H2,2-4H3,(H,14,15)/b8-7+/t9-,10-,11-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 102220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).