3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid

C23H42O6 — CID 171337467

IUPAC3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-19(24)28-21(18(4)5)22(23(26)27)29-20(25)16-17(2)3/h17-18,21-22H,6-16H2,1-5H3,(H,26,27)
InChIKeyYRNCMGINCVDWGP-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.52
Rot. Bonds17

About 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid

3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid (PubChem CID 171337467) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
PubChem CID171337467
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-19(24)28-21(18(4)5)22(23(26)27)29-20(25)16-17(2)3/h17-18,21-22H,6-16H2,1-5H3,(H,26,27)
InChIKeyYRNCMGINCVDWGP-UHFFFAOYSA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
4-methyl-2-(2-methylpropanoyloxy)-3-tridecanoyloxypentanoic acid
CID 155978770
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
2,4-dimethylpentan-3-yl decanoate
CID 58052157
3-methylbutanoyl nonaneperoxoate
CID 155389698
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
CID 14608517
Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid?
The IUPAC name of 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid (CID 171337467) is 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid.
What is the SMILES notation for 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid?
The canonical SMILES for 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid is CCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)CC(C)C)C(=O)O.
What is the InChIKey of 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid?
The InChIKey is YRNCMGINCVDWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-6-7-8-9-10-11-12-13-14-15-19(24)28-21(18(4)5)22(23(26)27)29-20(25)16-17(2)3/h17-18,21-22H,6-16H2,1-5H3,(H,26,27).
What are the key properties of 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid?
3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 171337467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).