dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate

C26H40O6 — CID 71483597

IUPACdimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCCCCCC1(c2ccc(C)cc2)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1
InChIInChI=1S/C26H40O6/c1-5-6-7-8-9-10-11-12-13-14-19-26(21-17-15-20(2)16-18-21)31-22(24(27)29-3)23(32-26)25(28)30-4/h15-18,22-23H,5-14,19H2,1-4H3/t22-,23-/m1/s1
InChIKeyQKWUKKRMWZEKSU-DHIUTWEWSA-N
MW448.60 g/mol
LogP5.59
Rot. Bonds14

About dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 71483597) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID71483597
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Namedimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCCCCCCC1(c2ccc(C)cc2)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1
InChIInChI=1S/C26H40O6/c1-5-6-7-8-9-10-11-12-13-14-19-26(21-17-15-20(2)16-18-21)31-22(24(27)29-3)23(32-26)25(28)30-4/h15-18,22-23H,5-14,19H2,1-4H3/t22-,23-/m1/s1
InChIKeyQKWUKKRMWZEKSU-DHIUTWEWSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 173329712
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 3-ethyl-2-(4-methylphenyl)oxirane-2-carboxylate
CID 23083549
methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
CID 102002441
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
CID 3056195
formaldehyde;hexane;1,4-xylene
CID 143308406
tetraoctyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124817295
diethyl (4R,5R)-2-[2-(1-pentyl-4-phenylcyclohexyl)but-3-enyl]-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 173329737

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate (CID 71483597) is dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate is CCCCCCCCCCCCC1(c2ccc(C)cc2)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1.
What is the InChIKey of dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is QKWUKKRMWZEKSU-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H40O6/c1-5-6-7-8-9-10-11-12-13-14-19-26(21-17-15-20(2)16-18-21)31-22(24(27)29-3)23(32-26)25(28)30-4/h15-18,22-23H,5-14,19H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 448.60 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 71483597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).